lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
InChIKey: AAALVYBICLMAMA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): NCCCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXTLPCYBROBSBS-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 569.66, ALogP -1.81, HBA 8, HBD 8, PSA 217.77, QED 0.1
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(NC1CCC1)P(=O)(O)O
InChIKey: UILNVWQPBYOCJX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.11, ALogP 0.43, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)nc(C(C)C)c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Li+].[Li+]
InChIKey: CLNMJPJAVHXJMI-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 495.49, ALogP 5.4, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: HIYGARYIJIZXGW-UHFFFAOYSA-O
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 2.12, HBA 1, HBD 2, PSA 36.02, QED 0.76
Compound (SMILES): CNc1cc(NC)cc(NS(=O)(=O)c2ccc(N)cc2)c1
InChIKey: WZUGVUIDNNAJLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.39, ALogP 2.15, HBA 5, HBD 4, PSA 96.25, QED 0.63
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cc(N)nc(Br)c2)cc1
InChIKey: JFUKFKPNXVARJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.21, ALogP 1.81, HBA 5, HBD 3, PSA 111.1, QED 0.58
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(N)n1
InChIKey: KJMQPPAFKBQJJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 294.34, ALogP 0.48, HBA 7, HBD 4, PSA 136.02, QED 0.6
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
InChIKey: VURXPVGLFFQSLT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity towards thyroid hormone receptor (hTR alpha 1)
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 581.84, ALogP 8.89, HBA 4, HBD 2, PSA 87.07, QED 0.15
Compound (SMILES): COc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: YCKHYNHAPZIJKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Oc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: UYSLLPSTKAYJAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: CLSRMUGSDHADPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCCCc1nn(C(C)C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: WVYPOJYKXIHIOB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.67, ALogP 4.8, HBA 7, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)c1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: KNLUYROMSDLAAG-FQEVSTJZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.93, ALogP 5.16, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): C[C@H](C1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYRXYIUNONBFEX-FKSKYRLFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 4.74, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)N1CCCC1
InChIKey: TVLAAZVYMRMYSE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 208.26, ALogP -0.1, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: CHEJVEBMEBWCAT-FQEVSTJZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.49, ALogP 5.39, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): NC(CO)C(=O)N1CCCC1
InChIKey: FTQXPRXTLOMHLO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 158.2, ALogP -1.07, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): NC(Cc1ccc(O)cc1)C(=O)N1CCCC1
InChIKey: NVAGWWHGWFBHBH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.3, ALogP 0.88, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)c1
InChIKey: GHVPKFCDNOFWEW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 730.88, ALogP 7.44, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: MGRBWAQKODFLLG-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): NCCCCC(N)C(=O)N1CCCCC1
InChIKey: MDGXMHHGFICIAS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.32, ALogP 0.46, HBA 3, HBD 2, PSA 72.35, QED 0.65
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIKey: LETRMRLPBCPJMA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 630.69, ALogP 6.18, HBA 8, HBD 1, PSA 112.29, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2occc2C)cc1
InChIKey: FAZPIUJZFLKBPJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 638.67, ALogP 6.13, HBA 8, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2C)cc1
InChIKey: KXYFGMIPNUPRJC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 612.67, ALogP 5.57, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc3ccccc3s2)cc1.ClCCl
InChIKey: FCLCPEYXQLAHIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 690.77, ALogP 7.44, HBA 8, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)sc2Cl)cc1.ClCCl
InChIKey: RMCWBLBSAHVDQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 709.6, ALogP 7.6, HBA 8, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: SGSDMASCYPMWHE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 790.91, ALogP 6.59, HBA 11, HBD 1, PSA 141.89, QED 0.11
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: ZLXCEBAWAKEHFS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 730.86, ALogP 6.58, HBA 9, HBD 1, PSA 123.43, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4cccnc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AHIOIWMCDDMDRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: SBMCXVUSNRZQAG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 676.81, ALogP 6.47, HBA 9, HBD 0, PSA 99.27, QED 0.14
Compound (SMILES): C[C@@H](C1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYRXYIUNONBFEX-XNUZUHMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.42, ALogP 4.74, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CC[C@H](NC(=O)c1cc(C(C)=O)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: UOXFSVKXWRHTJN-QHCPKHFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.56, ALogP 4.88, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2nc3ccccc3o2)cc1
InChIKey: BXRKFZIBTDBIGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 647.68, ALogP 7.05, HBA 8, HBD 1, PSA 112.02, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: DPEQJNOOPPCYCU-NBIMIWQFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 910.48, ALogP 0.91, HBA 9, HBD 8, PSA 286.19, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: JDLOJJXTADSJAR-DJPDSMPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 825.37, ALogP 1.88, HBA 8, HBD 6, PSA 221.79, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-YBKDWAIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1182.31
Compound (SMILES): C[C@H]1CN(CCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DGEXSDIRTDWGOA-HNAYVOBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 315.48, ALogP 4.3, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CNC(=O)P(=O)(O)O
InChIKey: DKRGQDKOWKPDBY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.05, ALogP -0.5, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): CCCCNC(=O)P(=O)([O-])O.[Na+]
InChIKey: XZWWCSRZYGUJCH-UHFFFAOYSA-M
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): Cc1[nH]c2ncnc(N)c2c1C
InChIKey: PXHWVPTTWWSNJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 162.2, ALogP 1.16, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): NC(Cc1ccccc1)C(=O)N1CCCC1
InChIKey: XJPALNDNNCWDJU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 218.3, ALogP 1.18, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): Cc1c(C)n(-c2ccccc2)c2ncnc(N)c12
InChIKey: YREQEESKYDNGOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 238.29, ALogP 2.62, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2OC)cc1
InChIKey: AZFWKIXDPPZMAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 664.71, ALogP 6.24, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: PXKSZDRAQKHPND-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.06, ALogP 4.57, HBA 7, HBD 1, PSA 103.06, QED 0.34
Compound (SMILES): Cc1ccc2c(Cl)cc(-c3ccccc3)nc2n1
InChIKey: CMSOCFLZPHQUAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from A1 Adenosine receptor of Bovine brain cortical membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: YMAOXQVSFQEHJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)P(=O)(O)O
InChIKey: LPCNDTNDDXIPDM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 193.14, ALogP 0.77, HBA 2, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)P(=O)(O)O
InChIKey: NEQAQLUTBGWNLE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 237.24, ALogP 2.19, HBA 2, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): Cc1nc(N)c2c(C)c(C)n(-c3ccccc3)c2n1
InChIKey: LZUPKWPDYFNQAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 252.32, ALogP 2.93, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): COc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WWOBOTABDQDBGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCOc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: XFBOFPZZZNBLGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.3, ALogP 3.4, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Oc3ccccc3)ccc12
InChIKey: SLZVBIPBLILWAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 4.79, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IQQZEYOKQKUIOY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 651.67, ALogP 6.82, HBA 8, HBD 1, PSA 129.13, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: FISKGPNVOMOSRW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 670.74, ALogP 5.78, HBA 8, HBD 1, PSA 120.13, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NS(=O)(=O)C(C)C)cc1
InChIKey: NGRWJNOGBNJYQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 636.72, ALogP 5.13, HBA 8, HBD 1, PSA 120.13, QED 0.24
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C([C@@H](C)N2CCCC2)C1
InChIKey: GXELPJLAYDYLJB-OQHSHRKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 426.43, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): N#CC(=C(/N)Sc1cccc(N)c1)/C(C#N)=C(\N)Sc1cccc(N)c1
InChIKey: QCFHXBSQZYGLNU-YTEMWHBBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccoc2C)cc1
InChIKey: CJGZUWKIXNNPQK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 638.67, ALogP 6.13, HBA 8, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2C)cc1.ClCCl
InChIKey: VNSMWOFTZIOKBW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 654.74, ALogP 6.6, HBA 8, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1
InChIKey: VCOPVBDJBRVQSW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 675.15, ALogP 6.94, HBA 8, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(C)oc2C)cc1
InChIKey: RDCONBROTQSADP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 652.7, ALogP 6.44, HBA 8, HBD 1, PSA 116.2, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(C)oc2C(F)(F)F)cc1
InChIKey: BNFFMFZFKZQWDG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 706.66, ALogP 7.15, HBA 8, HBD 1, PSA 116.2, QED 0.15
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)(C)C
InChIKey: JZQVLICTGFVELN-IAWRDTJKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Effective concentration against human rhinovirus 3C protease.
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 602.8, ALogP 3.69, HBA 7, HBD 4, PSA 156.69, QED 0.19
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIKey: WYLMUYOKAITMJI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 744.89, ALogP 6.67, HBA 10, HBD 0, PSA 112.43, QED 0.1
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIKey: XBURWGMHOIWDHZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 717.87, ALogP 6.28, HBA 10, HBD 0, PSA 108.25, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(F)cc3F)C2)cc(OC)c1OC
InChIKey: PVOZTVLKZYEWDB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 740.82, ALogP 7.3, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): COc1ccc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: JVSMBUXACUSJML-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.41, ALogP 5.65, HBA 5, HBD 1, PSA 67.17, QED 0.49
Compound (SMILES): COc1cccc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: GBWNZODDBBIQEF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.41, ALogP 5.65, HBA 5, HBD 1, PSA 67.17, QED 0.49
Compound (SMILES): O=C(CN(Cc1ccccc1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: FLQJJGGFZOAADY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 566.66, ALogP 5.48, HBA 5, HBD 3, PSA 111.21, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC#N)cc1
InChIKey: JGMCHTAMZJGMIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 555.58, ALogP 4.87, HBA 7, HBD 1, PSA 109.78, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2oc(C)cc2C)cc1
InChIKey: AOOWLKVDPNXOHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 652.7, ALogP 6.44, HBA 8, HBD 1, PSA 116.2, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C)o2)cc1
InChIKey: GSICYOFDBGKLHW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 638.67, ALogP 6.13, HBA 8, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: BCSNTIJHQVSLMI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 630.69, ALogP 6.33, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1
InChIKey: FSOKFDUOJSQIKR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 602.64, ALogP 5.55, HBA 8, HBD 1, PSA 112.29, QED 0.25
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FFQNIRWMHOFXPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: VBMKWPABKWXAOB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 756.73, ALogP 7.58, HBA 9, HBD 0, PSA 99.02, QED 0.12
Compound (SMILES): COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-BLIZRMSTSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF-stimulated TrkA phosphorylation in NIH3T3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): CC(C)(C)CNC(=O)C1(Cc2ccccc2)CCc2ccc(Cc3ccccc3)cc21
InChIKey: JYGMGOJJQFYGHI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I][MePhe]-NKB binding to human Tachykinin receptor 3 in CHO cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 411.59, ALogP 5.87, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): Cc1c(C)n(-c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(N)c12
InChIKey: PXBRMHZMZPSTSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 348.84, ALogP 4.94, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): Cc1c(C)n(-c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: NISCGKUBCKUKCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 314.39, ALogP 4.29, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(CN2CCOCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: UENVABGRVVRAKS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.04, ALogP 4.89, HBA 6, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: WZKRVEFOLSRJOQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 629.7, ALogP 5.9, HBA 7, HBD 2, PSA 115.09, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: HEHVZBBAYSZOSP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 615.68, ALogP 5.51, HBA 7, HBD 2, PSA 115.09, QED 0.24
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): CCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC.O=C(O)/C=C/C(=O)O
InChIKey: MRZJFWSFVDADTA-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 806.98, ALogP 8.21, HBA 10, HBD 0, PSA 104.59, QED 0.09
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: ADZSGFZICHOKOJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 668.84, ALogP 5.87, HBA 9, HBD 0, PSA 95.36, QED 0.12
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccco2)cc1
InChIKey: OQYLAHYLTMNIEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 624.64, ALogP 5.82, HBA 8, HBD 1, PSA 116.2, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2Cl)cc1
InChIKey: KJDIKXLNGXMGRU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 675.15, ALogP 6.94, HBA 8, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1OCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: ZFPPUHTZTYNOKP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 788.94, ALogP 7.09, HBA 11, HBD 0, PSA 121.66, QED 0.06
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C([C@H](C)N2CCCC2)C1
InChIKey: GXELPJLAYDYLJB-PBVYKCSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.43, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PANSLIUXWAXJQN-QLDYAELSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 882.04, ALogP -1.18, HBA 9, HBD 9, PSA 302.4, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: VDKLAMUEYSFSKQ-PKHSNKMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 932.1, ALogP -0.02, HBA 9, HBD 9, PSA 302.4, QED 0.03
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KOOAAMQSLAQART-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 724.76, ALogP 6.26, HBA 10, HBD 1, PSA 130.75, QED 0.15
Compound (SMILES): Cn1nnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KZPAEJGLSCXYBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1ccc(CCN2CCC(=Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: ZMTLNBBVFMZHTB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 456.57, ALogP 5.64, HBA 5, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: WOYBCGRCOVCAFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc(OC)c(OC)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: OEJHRMYSNOPXGZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 728.89, ALogP 5.88, HBA 11, HBD 0, PSA 113.82, QED 0.1
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: LQNLNHOIPAAEJI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 705.83, ALogP 6.41, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WJEAYMAHIVBPGF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 773.73, ALogP 8.33, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): COc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: YMHZUQFCCIVBOA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 787.76, ALogP 8.72, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52