lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JJKDJJIRIJTKGT-HSLJZQCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1175.4
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: KAOLGZBCUUKYAG-SBFCBURCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1186.47
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCNC1(c1ccccc1)CC=C2C
InChIKey: HMCACXWESDLLOQ-GTMAMOSYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for binding affinity towards neurokinin NK1 receptor.
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.49, ALogP 4.01, HBA 3, HBD 2, PSA 33.29, QED 0.8
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: FSSAYAPHELHNQD-CVHDTDHSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: SZJRAVQDIZTUPM-UFRBEDTPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Br.CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: UKYOKTLHKXPNMH-QLOBERJESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@H]1CCc2ccccc21)C(N)=O
InChIKey: WQBAJJUMZMRMSM-PCADEKDJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@H]1CCc2ccccc21)C(N)=O
InChIKey: NUMNASDCUREGFZ-PCADEKDJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1373.69
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JIUMPKHLZSBSMZ-OZIFAFRSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: FURDJWVBJDISJQ-DDIISEAMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 686.94, ALogP 5.12, HBA 6, HBD 5, PSA 139.45, QED 0.16
Compound (SMILES): CC(C)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HVKMWGBKUVLCGH-BIHRQFPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.7, ALogP 3.96, HBA 5, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H](C(O)CO)OC1=O
InChIKey: OIRQROBVKNWIIW-LWMIZPGFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 428.61, ALogP 5.31, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC3CCC2[C@H](Cc2ccc(F)cc2)C3)c1
InChIKey: MKZSQKHBMZZFJJ-YAQMXYOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.56, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): CC1(C)C2CC[C@H](Cc3cccc4ccc(=O)oc34)C1C2
InChIKey: MXLKAIPAYMXZKV-IUDNXUCKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity of Thromboxane A2 (TXA2) receptor using [3H]-SQ 29,548 radioligand in washed human platelets
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 282.38, ALogP 4.41, HBA 2, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[S@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-RKCQUONGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-GMXZTLEESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCCc2c(Cl)cc(Cl)cc2COc2ccc(F)cc2)O1
InChIKey: LWSQFTPUGSICLX-SJLPKXTDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.3, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCc2ccccc2)O1
InChIKey: GMFRNTNFNHPQRE-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.28, ALogP 4.57, HBA 4, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)O
InChIKey: ZHBMQILIPHSQJF-RPBOFIJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.52, ALogP 3.72, HBA 4, HBD 3, PSA 103.86, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O
InChIKey: FMZZUYRGAFKBEJ-RPBOFIJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.53, ALogP 3.58, HBA 4, HBD 3, PSA 103.86, QED 0.56
Compound (SMILES): COc1c(Br)cc2c(c1Br)CN(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: VAQUOHIPGUNOLA-MSOLQXFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 556.25, ALogP 3.45, HBA 5, HBD 3, PSA 113.09, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O
InChIKey: PGRCDRUJAVJRKB-SJORKVTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.22, ALogP 3.15, HBA 5, HBD 4, PSA 124.09, QED 0.47
Compound (SMILES): C[C@H](C[C@H](NC(=O)N[C@@H](C[C@@H](C)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: XQSFUWWZMNQGGW-NGJRWZKOSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.31, ALogP -0.59, HBA 5, HBD 6, PSA 190.33, QED 0.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-JYNRXONWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1095.28
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: SPOQEIILUHGCDB-OZIXAUCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 607.61, ALogP 8.67, HBA 3, HBD 0, PSA 29.54, QED 0.21
Compound (SMILES): Fc1ccc(C2CCN([C@H]3CC[C@@](CNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1
InChIKey: OEIBCTIWBPBZIV-QRRGNZNSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 592.64, ALogP 8.71, HBA 2, HBD 1, PSA 15.27, QED 0.28
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: GZXLERCNTYZOGB-OZIXAUCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 606.63, ALogP 8.24, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): O=C(NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ANCCACIMFBJXGH-ALHJQXIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 606.63, ALogP 8.35, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): Fc1ccc(C2CCN([C@H]3CC[C@@](COCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1
InChIKey: MFUVQFBLROCQDR-QRRGNZNSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 593.63, ALogP 9.14, HBA 2, HBD 0, PSA 12.47, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: AFEXYTZJFRSLAP-KAWFJRQCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 624.83, ALogP 0.23, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: NLYDHALMGUSTFD-XHVFSLISSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 622.81, ALogP 0.08, HBA 9, HBD 6, PSA 188.16, QED 0.09
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2[C@@H](C)[C@@H]2C)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: UOZDCCIXXAQPLF-FNOSKPJQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 2.67, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F
InChIKey: LFSGVDMIBZBPPJ-QCFOWSJWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.26, ALogP -1.37, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): C[C@@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-CTHNSQKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-NAACQRFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)C21
InChIKey: AJLFOPYRIVGYMJ-ZLGZZNBMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1CCC=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
InChIKey: AJLFOPYRIVGYMJ-WZYHVKEFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): COc1ccc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1OC.Cl
InChIKey: UIOUCVPFPQUSAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.45, ALogP 1.92, HBA 6, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O
InChIKey: XGYXZZNEBKNVOA-NDXORKPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.5, ALogP 2.7, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: OSAJXCHDZBNJAK-IMJJTQAJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 2.99, HBA 4, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): CC(=O)OC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)CNC(=O)[C@](O)(CCl)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QFNLXDJMTVIEPJ-QTFZJSDKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 733.35, ALogP 3.52, HBA 8, HBD 7, PSA 194.77, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KZMPTUHLGLXWJS-QTFZJSDKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 739.92, ALogP 3.59, HBA 9, HBD 7, PSA 243.53, QED 0.06
Compound (SMILES): CC(C)CNC(=O)[C@](O)(CN)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LWGNWBAQJGRCGM-QTFZJSDKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 713.92, ALogP 2.24, HBA 9, HBD 8, PSA 220.79, QED 0.11
Compound (SMILES): COC(=O)[C@@H]1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: LHXPQYYVOQDESS-RHNYDSOPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.52, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: KXDGVOMWEJNZDH-SVOMHHGBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 885.98, ALogP 2.58, HBA 10, HBD 9, PSA 271.75, QED 0.05
Compound (SMILES): O=C(c1c[nH]c2ccccc12)[C@@H]1CS[C@H](c2cccnc2)N1C(=O)C(F)(F)F
InChIKey: SOQYSZMXQLDQMT-DOTOQJQBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.4, ALogP 3.95, HBA 4, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: OGXZPPQKOPSYNJ-LEOXJPRUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCC[C@H]1O)C(=O)O
InChIKey: NFIKZROQWRUGJB-KMPBPIROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 625.72, ALogP 0.12, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@@H]1O)C(=O)O
InChIKey: UBYPEAFMSXTETH-QXCXRDNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 639.75, ALogP 0.51, HBA 8, HBD 8, PSA 220.18, QED 0.14
Compound (SMILES): COC(=O)[C@H]1CC2NC1CC[C@@H]2O
InChIKey: RBNCUEUQSXNQHU-UMULYZNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity versus [3H]oxotremorine M (agonist) binding to Muscarinic acetylcholine receptor M1 in Rat Cerebral Cortical Membranes, (Kd=0.75 nM)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 185.22, ALogP -0.34, HBA 4, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)[S@@+]([O-])C[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: UCHZGYCIIFATFO-ASRFGWOLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.64, ALogP 5.95, HBA 4, HBD 1, PSA 82.48, QED 0.27
Compound (SMILES): O=C1C[C@]2(CC[C@@H](OCc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: INMMDUIABIZQGC-JKIUYZKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.44, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: VYHORQGFCCUBFM-RAWXMELESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.57, ALogP 2.4, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): CCSC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](C(C)C)[C@@H]2S1
InChIKey: MXLBKJHNBMHYBA-BBRMVZONSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.5, ALogP 3.84, HBA 5, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)N2C(=O)CC2[S+]1[O-]
InChIKey: VXZMLKGJFGWXGV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.33, ALogP 1.28, HBA 4, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): C[C@@H](OC(=O)NCc1ccccc1)[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: VYHORQGFCCUBFM-ALOBAPJISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.57, ALogP 2.4, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): CC1(C)COC(=O)CCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: DUVKHKWUFAELCA-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Apparent inhibition constant of the FKBP peptidyl-propyl isomerase (PPIase) activity
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 409.52, ALogP 3.18, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): COc1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2c2cccc(Cl)c2)c(OC)c1
InChIKey: QECBUZHWFDACDA-FGZHOGPDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.92, ALogP 4.28, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): C[C@@H]1C2NCCC1N(O)C2=O
InChIKey: BBMYJPDOXMMBJB-KXGSVCODSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.18, ALogP -0.42, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(O)CCc1ccccc1C(=O)N1C(=O)CCC1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: MYUMNTLHROMWII-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined for Thromboxane A2 receptor in human platelet membrane in presence of [3H]-SQ-29,548 radioligand
Measurement: Kd = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.6, ALogP 4.68, HBA 6, HBD 2, PSA 129.81, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)C(=Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-ZPBPIPJNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]bolton Hunter CCK-26-33 to CCK-B receptor in the mouse cerebral cortex.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)C(=Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-GGNAOJQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]bolton Hunter CCK-26-33 to CCK-B receptor in the mouse cerebral cortex.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C(CS)NC(=O)OCc1ccccc1
InChIKey: CXBGHZXFCFBDJO-MLCCFXAWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.48, ALogP 1.92, HBA 6, HBD 3, PSA 93.73, QED 0.45
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)[S@+]([O-])C[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: UCHZGYCIIFATFO-DGCUIKEHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.64, ALogP 5.95, HBA 4, HBD 1, PSA 82.48, QED 0.27
Compound (SMILES): O=C1C[C@]2(CC[C@H](OCc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: INMMDUIABIZQGC-UHGJSFDGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): C[C@@H](OC(=O)NCc1ccccc1)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: VYHORQGFCCUBFM-MOFCZTIZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 500.57, ALogP 2.4, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): CCSC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](C(C)C)[C@H]2S1
InChIKey: MXLBKJHNBMHYBA-XJKSGUPXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.5, ALogP 3.84, HBA 5, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1)[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: VYHORQGFCCUBFM-QRXQEZHUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.57, ALogP 2.4, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): CCCc1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)s1
InChIKey: LIVPIXYPZUWCBQ-AFESJLNVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 494.7, ALogP 6.31, HBA 5, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): C[C@@H]1OC=C[C@@H](O)[C@@H]1O
InChIKey: ZPKHLHZFXAQVMQ-KVQBGUIXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant against Alpha-Fucosidase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 130.14, ALogP -0.36, HBA 3, HBD 2, PSA 49.69, QED 0.47
Compound (SMILES): C[C@H]1C2NCCC1N(O)C2=O
InChIKey: BBMYJPDOXMMBJB-IISSFJTQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 156.18, ALogP -0.42, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN1C2CCC1[C@H](C=CCl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-LVDPKSTMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Br.C[S+](CCC(N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: QMIKRQPBIOKFGN-KUVMZGAJSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated to inactivate the bacterial AdoMet-DC; value ranges from 3.8 to 39.6 uM
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP -1.92, HBA 10, HBD 5, PSA 182.63, QED 0.33
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: PBLQRXNBEFQESB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 528.44, ALogP 6.33, HBA 5, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): COCCNC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: QOTMPSXFERGPKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by UV-absorbance analysis
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 276.36, ALogP 2.37, HBA 4, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCCCc1c(-c2ccc(OC)c(OC)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIKey: BVPOUJNRCSVELG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  7739 nM (pChEMBL 5.111000061035156)
Descriptors: MW 408.54, ALogP 5.55, HBA 5, HBD 0, PSA 45.51, QED 0.39
Compound (SMILES): CCCCCNC(=O)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: QJOBZWSVWBPTCV-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2014 nM (pChEMBL 5.696000099182129)
Descriptors: MW 465.55, ALogP 5.71, HBA 5, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIKey: LFEIONKODBOYFX-XKCSPQBFSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  10760 nM (pChEMBL 4.9679999351501465)
Descriptors: MW 514.55, ALogP 3, HBA 6, HBD 3, PSA 118.23, QED 0.49
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: MHIQMFCPWCHYLQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.57, ALogP 4.88, HBA 3, HBD 1, PSA 31.4, QED 0.63
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CCCCC2)cc1
InChIKey: FTHAFMYRINDSEL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.45, ALogP 4.59, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: BSUMCRBYUZFQAJ-BVAGGSTKSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  19985 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.52, ALogP 4.88, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4cnccc4c3)CC2)c1
InChIKey: NTNLUWOWRNTNGC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.52, ALogP 3.77, HBA 4, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: GBMMLRTZTUHUIF-BVAGGSTKSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  47982 nM (pChEMBL 4.318999767303467)
Descriptors: MW 419.52, ALogP 4.58, HBA 4, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(-c2ccccc2)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: OBXMUIMDQTYXJL-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3437 nM (pChEMBL 5.464000225067139)
Descriptors: MW 511.58, ALogP 6.23, HBA 5, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): CN(Cc1ccc2c(c1)CCCN2C)C(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BEEKFKNMYOAQGU-RQXXJAGISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 3974 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.5, ALogP 0.07, HBA 10, HBD 3, PSA 142.86, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3nc(NCCN4CCCC4)n(C)c(=O)c3s2)cc1OC
InChIKey: LNWALKDWPPKWLM-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 414.53, ALogP 3.19, HBA 8, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): CC(=O)c1cccc2c1OC(C)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: OQDAVYUWUGKWLZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9150 nM (pChEMBL 5.039000034332275)
Descriptors: MW 329.78, ALogP 3.86, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(=O)N1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: HRUIKXFTRRWYKD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.1261 nM (pChEMBL 9.899999618530273)
Descriptors: MW 353.4, ALogP 2.51, HBA 5, HBD 0, PSA 53.74, QED 0.71
Compound (SMILES): CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO
InChIKey: NCWZNGWGZGUEMP-YMVVMYQSSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6130 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 413.52, ALogP 3.69, HBA 4, HBD 1, PSA 56.67, QED 0.71
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIKey: QTIYBXLKHOGOMW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.87, ALogP 3.98, HBA 4, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): O=C(c1ccncc1)N1CC[C@H]2[C@H](CO)Nc3ccc(Br)cc3[C@H]21
InChIKey: ODRNCXKXNVTUTQ-JQFCIGGWSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18500 nM (pChEMBL 4.732999801635742)
Descriptors: MW 388.27, ALogP 2.83, HBA 4, HBD 2, PSA 65.46, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NCCc1onc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIKey: VFBXMCVOIPVZES-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1470 nM (pChEMBL 5.833000183105469)
Descriptors: MW 377.35, ALogP 3.02, HBA 7, HBD 2, PSA 144.8, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: NZGCEWTXLXXNSZ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  1909 nM (pChEMBL 5.718999862670898)
Descriptors: MW 477.56, ALogP 5.83, HBA 5, HBD 1, PSA 77.13, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1cccc(C(F)(F)F)c1
InChIKey: BKTOKKILMYECOU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67046 nM (pChEMBL 4.173999786376953)
Descriptors: MW 591.55, ALogP 6.88, HBA 6, HBD 1, PSA 63.16, QED 0.24
Compound (SMILES): Cc1ccnc(NC(=S)NC2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: OJFMRAIVOLJWET-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.47, ALogP 4.36, HBA 3, HBD 2, PSA 40.19, QED 0.76