lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2cncs2)CCc2ccccc21
InChIKey: SKXWCPVLXHAWNA-YRNVUSSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 241.31, ALogP 3.36, HBA 3, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): Cc1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)n1
InChIKey: ALLMDIRYOKTDHH-YSTUSHMSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 553.69, ALogP 1.01, HBA 7, HBD 3, PSA 164.08, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: ORLJEHHINDEMRP-PMVMPFDFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 589.72, ALogP 2.06, HBA 7, HBD 4, PSA 161.58, QED 0.12
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: CETVCAHONSWCPC-YPCYPUGUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 618.59
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1ccccn1
InChIKey: QXCKDSSZBUCQET-PMVMPFDFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.63, ALogP 0.85, HBA 6, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: SWRLPUGZUYBDEP-HZLHGAJGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): CC1(C)O[C@@H]2O[C@@H](C(=O)NS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: CMVQPMHZZYWANS-PLAGJLMLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
InChIKey: UPMRZALMHVUCIN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 265.22, ALogP 1.57, HBA 6, HBD 2, PSA 117.74, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C(F)(F)F)nc3c2)c1
InChIKey: XWSMFYRZZIFQGL-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 669.84, ALogP 8.96, HBA 3, HBD 3, PSA 76.81, QED 0.14
Compound (SMILES): CC[C@]12CCN(CC3CC3)[C@H](C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-OYYNGEPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested in vitro for binding affinity against Opioid receptor kappa 1
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN(C(=O)Cc1c(OCCN2CCCC2)ccc2ccccc12)C1CCCCC1
InChIKey: BYITXUHTWHZPHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested in vitro for binding affinity against mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CC1OC1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: ISCXAZPFTZSBGC-HXHNTATGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 680.89, ALogP 4.41, HBA 7, HBD 5, PSA 158.39, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): Cc1nc(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)sc1CCO
InChIKey: OFNBWUOTBUVGEV-FKBYEOEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597.74, ALogP 0.54, HBA 8, HBD 4, PSA 184.31, QED 0.11
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1cnccn1
InChIKey: JESMDNSOILZYSB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): c1ccc2c(c1)CCC1C(c3ccsc3)C21
InChIKey: LFQRCKYTAFAFTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 226.34, ALogP 4.19, HBA 1, HBD 0, PSA 0, QED 0.68
Compound (SMILES): CNC(=O)[C@H](CCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: IGWLPPHUCLZWTC-TWOQFEAHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.5, ALogP -0.15, HBA 6, HBD 6, PSA 153.78, QED 0.21
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2c(s1)CCC2
InChIKey: HGZAKQZABFGBLF-BVSLBCMMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 579.73, ALogP 1.4, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): OCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IZLWIMJQGROQDC-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 707.54, ALogP 8.07, HBA 6, HBD 2, PSA 74.52, QED 0.08
Compound (SMILES): COCCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OQWSJMKIRIAGDH-XVDWRUNBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 721.57, ALogP 8.72, HBA 6, HBD 1, PSA 63.52, QED 0.08
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KDTJHPXXHVKVNX-SKNMHBRKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.39, ALogP -0.69, HBA 9, HBD 2, PSA 144.64, QED 0.65
Compound (SMILES): Cn1c(C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: XRXUBCLWSQSKHT-GVUKDKGQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.68, ALogP 2.2, HBA 7, HBD 2, PSA 130.63, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): O=C(Cc1cccc2occc12)NCC12CCCN1CCC2
InChIKey: FESHMEQQMGUORP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested in vitro for binding affinity against mu opioid receptor
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)C1
InChIKey: XCVRAVMOZULGSZ-UASABWJQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 629.79, ALogP 2.79, HBA 7, HBD 3, PSA 152.79, QED 0.19
Compound (SMILES): CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GRYTVECEMJBDQH-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 691.54, ALogP 9.1, HBA 5, HBD 1, PSA 54.29, QED 0.12
Compound (SMILES): CN(C)/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OFLFUJXENIVSMT-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 690.56, ALogP 8.62, HBA 5, HBD 1, PSA 48.3, QED 0.12
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-MOPGFXCFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-DOTOQJQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: XRUWVGMEGYVABH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro binding activity against opioid receptor kappa using [3H]EKC) as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 3.21, HBA 5, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): COC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FGXTUVAHIAUNGQ-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 735.55, ALogP 8.25, HBA 7, HBD 1, PSA 80.59, QED 0.08
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2cccc3cnccc23)c1
InChIKey: MNTVJSYTLLQKAC-WTIAOWAESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 598.84, ALogP 8.37, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cccc3cnccc23)c1
InChIKey: ZYJWQOPJJJPWMH-GVOFKLESSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]nnc3c2)c1
InChIKey: IRGBFBDKCVRSAU-DBUALKDLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.8, ALogP 7.09, HBA 4, HBD 3, PSA 89.7, QED 0.16
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-RDJZCZTQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccn2)CC1
InChIKey: DOERHXQKDUFFRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding activity against opioid receptor delta using [3H]DPDPE) as radioligand
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.5, ALogP 2.81, HBA 5, HBD 0, PSA 50.6, QED 0.72
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-WBVHZDCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: BZBFPIVJFSFMTP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.45, ALogP 3.31, HBA 5, HBD 0, PSA 80.48, QED 0.7
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
InChIKey: ACLGFPBLVWSDHZ-KZMCYEEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to renin
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 743.95, ALogP 3.93, HBA 8, HBD 6, PSA 205.5, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WKXYWPGXIYWMSC-RDPSFJRHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 470.59, ALogP 2.83, HBA 5, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: XESSXNSMLGKGGE-RDPSFJRHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.59, ALogP 3.52, HBA 5, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOCVGPVNQLFNDS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.81, ALogP 3.06, HBA 5, HBD 0, PSA 80.48, QED 0.71
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1Br
InChIKey: WXCJIBDOEGNYBN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.23, ALogP 2.78, HBA 5, HBD 0, PSA 80.48, QED 0.68
Compound (SMILES): COc1cccc(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: RHPCNWBBSVNQEY-OFVILXPXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: WGCNZGGRBVHIMY-ZKZAAWJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 648.69, ALogP 0.34, HBA 9, HBD 6, PSA 234.37, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1
InChIKey: FXUISTFGWWDLAJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 2.02, HBA 6, HBD 0, PSA 89.71, QED 0.72
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)O2
InChIKey: YHJZXQCAWNKDMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 233.31, ALogP 2.2, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: VFUNSXKJIWHFNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.21, ALogP 4.38, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)c1
InChIKey: AMTQODPEYYUGIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for rat adenosine A2A receptor by displacement of [3H]SCH-58261
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.21, ALogP 3.83, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: IBUIGAOZEYCWCZ-UGKGYDQZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 614.36, ALogP 4.43, HBA 5, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JGOAIQNSOGZNBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1OC(CO)C(F)C1O
InChIKey: DUOQYMIAHQYRQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 317.71, ALogP 0.11, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: DTURSQNWTZDPMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 546.73, ALogP 2.04, HBA 8, HBD 3, PSA 114.19, QED 0.33
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: INQTWJVQCZWRGV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.78, ALogP 2.67, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WEAAAYXKFUNRQD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.35, ALogP 1.6, HBA 6, HBD 1, PSA 106.5, QED 0.73
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1
InChIKey: YAYWVTXWLMZFEY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.37, ALogP 2.4, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc4ccccc4c3)n2)c1
InChIKey: WSENLPOEMOSAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for rat adenosine A2A receptor by displacement of [3H]SCH-58261
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
InChIKey: UNJNCKMZXXZIBE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.99, ALogP 5.53, HBA 5, HBD 2, PSA 51.63, QED 0.5
Compound (SMILES): C[C@@H]1OCC2(CCN(C)C2)O1
InChIKey: VZUXKQXNEMZLQZ-GVHYBUMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 157.21, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C34CCN(C)[C@H](C2)C42CC[C@]1(OC)[C@@H]([C@](C)(O)C(C)C)C2
InChIKey: DGCJDEPVSXDXCG-FEQPPXRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.59, ALogP 3.55, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@H]1CO[C@@]23CCC4(C[C@@H]12)[C@H]1Cc2ccc(O)c5c2C4(CCN1CC1CC1)[C@H]3O5
InChIKey: LILDUHGQHOLNNN-VGURIWQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)(c1ccccc1)O2
InChIKey: YXSZRXSHHDVYKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 309.41, ALogP 3.4, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(C)c(C)c3)n[nH]2)c1
InChIKey: HMDXVKQTGSLYAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for rat adenosine A2A receptor by displacement of [3H]SCH-58261
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 293.37, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CC#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: BJBPIKGEGWKHQY-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.28, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc(F)c3F)n2)c1
InChIKey: FIFQRMIRQNKLJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for rat adenosine A2A receptor by displacement of [3H]SCH-58261
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.3, ALogP 3.35, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-WGSAOQKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCC#CCO/N=C1\CN2CCC1C2
InChIKey: FTLMHKNWSZNHPE-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 192.26, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: OYFATNWHESZHAW-KDURUIRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.55, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCC1)CC2
InChIKey: GWNDTWSMNIBSRN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 369.55, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H](C3CCCCC3)CC1)CC2
InChIKey: PKXNDSOXWCRAIK-SZPZYZBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.59, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCC1)CC2
InChIKey: WYXUUABTWQUFBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 383.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1)CC2
InChIKey: RKHMTVPPDQEMGU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 313.45, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCC1)CC2
InChIKey: RGDIYOGVVZQMPX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.47, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCC1)CC2
InChIKey: AHAGYUFSJZMVFM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.5, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCc2cccc3ncccc23)c1
InChIKey: VJQLADZPGDOWMD-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 584.81, ALogP 8.32, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 273 K
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc2ccccc12
InChIKey: DOQDILWLZOERNM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.4, ALogP 3.17, HBA 5, HBD 0, PSA 80.48, QED 0.56
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SHXBHHDCBHQKLF-ISYMSECWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to pepsin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 574.81, ALogP 5.12, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): CC#CCO/N=C1\CN2CCC1C2
InChIKey: YZYSRFCRVIIRAE-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 178.24, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: UUFIFKXFEAUOJT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 385.23, ALogP 3.32, HBA 5, HBD 0, PSA 80.48, QED 0.69
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-ZWALSDIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]-DIDII against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.385 nM (pChEMBL 9.40999984741211)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CCCO/N=C1\CN2CCC1C2
InChIKey: XUOXFNVMOHAQCW-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 168.24, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]nnc3c2)c1
InChIKey: ULSCNHRBLXYHIC-WUXOVTSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 602.83, ALogP 7.34, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): CC1(C)OC23CCC4(CC2C1(C)C)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)C3O5
InChIKey: MFRSJMQUIFQWSF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.61, ALogP 4.81, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): CO[C@@]12CCC3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: KUVAOOWSSNDJIR-XAIDZZPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.56, ALogP 3.24, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC(O)CC1
InChIKey: QTHJACLOGHWLAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 501.41, ALogP 5.39, HBA 7, HBD 2, PSA 90.64, QED 0.4
Compound (SMILES): C[C@@H]1CO[C@@]23CCC4(C[C@H]12)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)[C@H]3O5
InChIKey: LILDUHGQHOLNNN-XTFSPYNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2
InChIKey: IAUDPLBTMXJMKC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 355.53, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C)nc3c2)c1
InChIKey: ONPNRCWCFNPMNG-BKLRJVBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 601.84, ALogP 8, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: CHDSLCRECBQQAW-HZLHGAJGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3ncnc-3c2)c1
InChIKey: ZXKTYOLDPJDWSF-DCWSAZFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 602.83, ALogP 7.29, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: OHYRHJPFKZKXOS-XGHQBKJUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 422.53, ALogP 0.24, HBA 6, HBD 6, PSA 153.78, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C
InChIKey: RCJJPUINEATAJF-GCKMJXCFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 407.51, ALogP 1.16, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: PZTAQMWFSNAQSD-ZZIUEJKTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.39, ALogP -0.69, HBA 9, HBD 2, PSA 144.64, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): CCCc1cc(NC2CCCN2CC)nnc1-c1ccccc1
InChIKey: LUQCJQRTPNVVCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 310.44, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: JBYQQXSCANNDNP-STWLZBDKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 471.55, ALogP 1.36, HBA 6, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): OCC1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: BFUXSXWTXVGUOA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.7, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: OSDJVSPJKNBXKV-MZLICYQSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.53, ALogP 0.97, HBA 6, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): c1ccc2c(c1)CCC1C(c3c[nH]cn3)C21
InChIKey: JRSOAPYTPOYVTE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 210.28, ALogP 2.85, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccn2)CCc2ccccc21
InChIKey: ZXFHIHFMBOWHPB-ACCUITESSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: NKAFEKVEMSYZIX-SFYKDHMMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.5, ALogP 0.58, HBA 6, HBD 5, PSA 136.99, QED 0.27
Compound (SMILES): COC12CCC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIKey: OIJXLIIMXHRJJH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: APFIBTMKZJWVHH-LKUYZAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human kappa opioid receptor in CHO cells using [3H]- U-69,593 as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.59, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.75