lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCCC2)c1
InChIKey: ZDXNXRUACQGMNP-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 394.48, ALogP 2.04, HBA 4, HBD 0, PSA 84.72, QED 0.79
Compound (SMILES): CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: OAVWFSWJTUWCRV-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.5, ALogP 2.11, HBA 4, HBD 0, PSA 78, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-AOALLVCUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1712.9
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: KSQKUYZJTKUKNX-JTWAEYBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 1729.96
Compound (SMILES): CC(C)C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1
InChIKey: KPJYKGDHQGHXDB-FKBYEOEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.57, ALogP 2.64, HBA 5, HBD 0, PSA 101.79, QED 0.67
Compound (SMILES): Nc1nc(O)c2nc(-c3cccc4ccccc34)cnc2n1
InChIKey: MQCDKNPVBDKLOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 289.3, ALogP 2.53, HBA 6, HBD 2, PSA 97.81, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(C2CCCC2)CC1
InChIKey: ILWJAUZBOBRMBD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 542.94, ALogP 8.76, HBA 2, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CCN(C3CCCC3)CC2)c1
InChIKey: RBIGRMCAQTZPPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 494.64, ALogP 6.68, HBA 4, HBD 1, PSA 68.6, QED 0.42
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: COWMXVMWLIKSGU-KMFMINBZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.42, ALogP 0.47, HBA 5, HBD 4, PSA 159.26, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C3CCN(CC4CC4)CC3)cc2)c1
InChIKey: GRQMCEOLOUOYLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.57, ALogP 7.3, HBA 3, HBD 1, PSA 59.37, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
InChIKey: XEZTZOZLTARYHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 496.51, ALogP 6.52, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: SQSSUJCNDQSVLG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
InChIKey: GWJDUOBMDIOPJP-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.51, ALogP 5.49, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CC(C)[C@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: DWAWDSVKAUWFHC-HSZRJFAPSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2 expressed in xenopus oocytes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccc(F)c(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: NFZSAMALEWHITI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.05, ALogP 7.46, HBA 3, HBD 1, PSA 59.37, QED 0.38
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCNc1ncc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: RBNTYQAWDPJGTF-ROSDEDAOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 13.47 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1650.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: YKKGQEKSUJNAMR-MCYCGVTOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1633.23
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: RNUWVMOEIIGMJQ-XNWKMTOOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 25.79 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1647.26
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: VZBSGVXMOSEJJN-GPDNHBRWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 48.91 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1661.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AVDWFNSYNAOKHY-ZHJDBSCFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 10.64 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1656.27
Compound (SMILES): CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: CLKFNGKDJYMUPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of wild type human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.9, ALogP 5.56, HBA 2, HBD 1, PSA 32.86, QED 0.79
Compound (SMILES): C=CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HXDLECJGRJJMFS-AZKXBNKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.52, ALogP 3.35, HBA 8, HBD 1, PSA 121.14, QED 0.39
Compound (SMILES): O=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: DWDCLEHDNICBMI-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C1CCN(C2CCCC2)CC1
InChIKey: XGIADJVYGMKVCJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.49, ALogP 9, HBA 3, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: DWAWDSVKAUWFHC-QHCPKHFHSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: FRBQAYOFCSWUEW-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.41, ALogP 5.64, HBA 4, HBD 2, PSA 79.6, QED 0.46
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(F)c1cccs1
InChIKey: ZVQBWIOXNUGUTL-IATLWXBXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 289.38, ALogP 3.77, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1Cc1cccc(Cl)c1
InChIKey: GNRGJDDXSXABJQ-SJORKVTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.8, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN(C)CCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ATBNDKUGTNWRBY-DNNNKYRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1676.3
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@]1(C)C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: RAHCWWLGPKNZDP-ZBABXINMSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 425.66, ALogP 5.39, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RTUKHTWIYVLLMU-HDKIKNFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.52, ALogP 3.36, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2 in rat mid brain slices
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCCC2)c1
InChIKey: OZBLVNMYMAEYJS-SDHOMARFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 504.63, ALogP 3.56, HBA 5, HBD 0, PSA 101.79, QED 0.61
Compound (SMILES): CN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: TWIOADNIUSVZGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.92, ALogP 5.62, HBA 3, HBD 1, PSA 59.37, QED 0.55
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1
InChIKey: SMFRBBHLVBWHGB-ORAYPTAESA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 424.89, ALogP 4, HBA 6, HBD 2, PSA 107.17, QED 0.47
Compound (SMILES): COC(=O)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NOJSGQIOUDVCAR-VAUWNMAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 2.15, HBA 10, HBD 0, PSA 135.41, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N1CCCCCC1
InChIKey: FPESCMDBMMEZLZ-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 374.49, ALogP 1.67, HBA 4, HBD 0, PSA 84.72, QED 0.75
Compound (SMILES): c1ccc(-c2cnc3c(c2)CC2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JPQCLBRBPPZECE-VOVNARLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.52, ALogP 2.41, HBA 9, HBD 0, PSA 126.18, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: KLBJRPVUPJXXCM-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.75, ALogP 8.71, HBA 2, HBD 0, PSA 27.03, QED 0.2
Compound (SMILES): CC1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: XYNPYHXGMWJBLV-NYAPYGRYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.66, ALogP 5.37, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCCN(CCC)c1nc(N)nc2c1NC(c1ccccc1)CN2
InChIKey: ZDDJPAWAMPLPBE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.45, ALogP 3.26, HBA 6, HBD 3, PSA 79.1, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIKey: QLJRDPUAFRNOHR-SFTDATJTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 422.53, ALogP 2.82, HBA 4, HBD 0, PSA 84.72, QED 0.75
Compound (SMILES): O=C(c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: DOISEMCCXBZEJT-ZEQRLZLVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.57, ALogP 3.4, HBA 4, HBD 0, PSA 78, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2ccccc2)cc1
InChIKey: GCANREIOWKPDFF-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.65, ALogP 4.18, HBA 7, HBD 2, PSA 114.4, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: BGMUZBOFMKWKCS-AUGUZLKCSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha-6-alpha-3-beta-2-beta-3; Range is 0.7-1 nM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1829.14
Compound (SMILES): CCCCCCCCCCCCCN1C[C@@H](C)O[C@@H](C)C1
InChIKey: YTOPFCCWCSOHFV-KDURUIRLSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 297.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=C(CCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCCCC1
InChIKey: CYCVEDRJDDPJID-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.5, ALogP 2.17, HBA 3, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccn2)s1
InChIKey: UUSSDOJBSVGPEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): N#Cc1cccc(-c2ccc(N(C(=O)Nc3cccc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: NPHUHIPVCQOVTH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.06, ALogP 7.32, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: QDDSMIFFGWGLKA-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.47, ALogP 2.15, HBA 3, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCCCC1
InChIKey: FWLSKPGEQDJXHS-ZEQRLZLVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.64, ALogP 2.92, HBA 4, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1n1ccnc1
InChIKey: JHEWGPADVYIQFU-LBTWASEZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human MCF7 cells assessed ATRA as metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.62, ALogP 6.91, HBA 4, HBD 2, PSA 67.15, QED 0.27
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccc(Cl)cc2)c1
InChIKey: XEKZEACGPKAUFE-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.25, ALogP 4.53, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CCS(=O)(=O)N1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: WFVZFFRTFPTZNM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 574.6, ALogP 6.24, HBA 4, HBD 1, PSA 93.51, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 14.98 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1CCN(C2CCCC2)CC1
InChIKey: QOTHFQDQDBUSQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 576.49, ALogP 9.12, HBA 2, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): [N-]=[N+]=C(c1ccc(C(=O)OCc2cnc3nc(N)nc(O)c3n2)cc1)C(F)(F)F
InChIKey: AYPJJECBXSRFII-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 33460 nM (pChEMBL 4.46999979019165)
Descriptors: MW 405.3, ALogP 1.65, HBA 8, HBD 2, PSA 160.51, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@H](O)C3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
InChIKey: GWJDUOBMDIOPJP-QHCPKHFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 512.51, ALogP 5.49, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)CO)c1
InChIKey: ZKACQIKOUQHCSH-ACRUOGEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.54, ALogP 1.04, HBA 6, HBD 1, PSA 115.3, QED 0.67
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: NHFMYURDPKFMID-HFTRVMKXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 455.45, ALogP 0.86, HBA 5, HBD 4, PSA 159.26, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DRZVZRVGWOAMBR-MCYCGVTOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 178.19 nM (pChEMBL 6.75)
Descriptors: MW 1622.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XWNKQOZBXNIRKH-NDCKPSKISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1618.26
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: GFKAXWQNWYJINB-DFGVQIMTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1690.32
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: WLNXXNFWWSTEGC-KNMWYPSUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1676.3
Compound (SMILES): CN1C(=O)C[C@H](c2ccc(N)cc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1
InChIKey: HIVOJVHPOBIHAG-YHYVQYDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.5, ALogP 4.05, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): COc1cc2c(cc1Cl)NC(NC(C)C)=NS2(=O)=O
InChIKey: WZNRNCKCVQCMQD-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.77, ALogP 1.82, HBA 5, HBD 2, PSA 79.79, QED 0.87
Compound (SMILES): CN1C(=S)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccs1
InChIKey: OHQCUZHZCZWVNV-WQVCFCJDSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 3.6, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C1C[C@H](c2ccccc2)[C@H]([C@@H](O)c2cccs2)N1
InChIKey: RTZPMMDPRWCOGO-DFBGVHRSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.45, HBA 3, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIMFXBPXUPTIEJ-OUKQBFOZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): CCN1CCC(N(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: IOLHPSAVXRSYSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.54, ALogP 6.91, HBA 3, HBD 1, PSA 59.37, QED 0.38
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCOCC1
InChIKey: NOWXRRGIYGHCPX-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.42, ALogP 0.24, HBA 4, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): CN(C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: VKXZYKTWMWDCGS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.47, ALogP 5.98, HBA 3, HBD 1, PSA 59.37, QED 0.45
Compound (SMILES): CC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1
InChIKey: LDSOWTPRMHWTOP-QVIHXGFCSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 466.71, ALogP 6.86, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CNC(=O)Oc1cccc(C(C)N(C)C)c1.Cl
InChIKey: SXVZMCIGRIYWTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 222.29, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](OCCO)c1cccs1
InChIKey: USPHWAWIISHUNN-OLMNPRSZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 2.81, HBA 4, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21
InChIKey: AGHODQJTQBGFTA-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 281.27, ALogP 1.89, HBA 5, HBD 0, PSA 87.2, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: HQHBDTOJHLOXRD-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 512.51, ALogP 5.49, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@@H]1CCCN(Cc3ccccc3)[C@H]1CC2
InChIKey: NSGMNJDNHSTYBY-FPOVZHCZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1
InChIKey: LTDOIOCIEVHACV-ACRUOGEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.51, ALogP 2, HBA 5, HBD 0, PSA 101.79, QED 0.72
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC
InChIKey: PYSAVFUPLJMDHW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.53, ALogP 5.31, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CCCCOc2ccccc2)C1
InChIKey: VVPJKZNOOONNDJ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.55, ALogP 4.67, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): CNC(=O)Oc1cccc2c1OCC1CCN(C)C21
InChIKey: UKFCIGJAJAIROZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CNC(=O)Oc1cccc2c1CCC1CCN(C)C21
InChIKey: RPFDRSCDZJIZNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human serum acetylcholinesterase activity
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 260.34, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: GWBRVOCUOZRYDC-OREJSRFESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 517.48, ALogP 1.87, HBA 6, HBD 4, PSA 168.49, QED 0.38
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CC=C[C@H]1C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: XYMVCXBMMUPNPO-YEPSODPASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 335.25, ALogP -1.76, HBA 5, HBD 4, PSA 159.26, QED 0.33
Compound (SMILES): O=C1C(=O)N(CC2COc3ccccc3O2)c2ccc(I)cc21
InChIKey: CDKFEFPWJYFQEG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease) at 20 uM
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 421.19, ALogP 2.66, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: UPBUSTCZXVGKMP-KYHGBAKBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.65, ALogP 4.2, HBA 7, HBD 5, PSA 171.87, QED 0.13
Compound (SMILES): CCN(C/C=C/c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1
InChIKey: MYKJVLTXPNIGOV-MDZDMXLPSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.99, ALogP 7.06, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: GREOYFYASKLCKA-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 411.51, ALogP 4.21, HBA 4, HBD 4, PSA 104.39, QED 0.31
Compound (SMILES): N#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: VPUOHMLGGDPCGX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human melanin concentrating hormone receptor 1
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 533.5, ALogP 7.98, HBA 3, HBD 1, PSA 59.37, QED 0.36
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)CO)n2)cc1.O=C(O)C(F)(F)F
InChIKey: VQYAXJOIXAPPBA-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.46, ALogP 3.97, HBA 3, HBD 3, PSA 74.93, QED 0.58
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ITSKLKVKISMXJX-AZKXBNKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VAQGZHWWAOIWTA-ARAVYLIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 495.53, ALogP 3.69, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): CC(C)(CC(=O)N1CCCCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
InChIKey: HDCKXTNAYYAFKW-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 416.57, ALogP 2.7, HBA 4, HBD 0, PSA 84.72, QED 0.69
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: RCVNXHMFHKGQSG-INWMFGNUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 427.39, ALogP 0.08, HBA 5, HBD 4, PSA 159.26, QED 0.41
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CNCc1ccccn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XQFWJABQNPJDKX-CDQGNFNHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1661.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCNCc1ccccn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: SFKVPBKTNBHKQC-LYWHCQMKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1675.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CNc1ccc2ccccc2n1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: BZNKYUBDGGLKBA-SWDQKRQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1697.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCNc1ccc2ccccc2n1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: YOUSEVCNFLUZOQ-VVBTXNTCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1711.39