lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-RZXUBOOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1
InChIKey: NQUDJLRSETYURD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 298.39, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: BVBSIKVGKADAAB-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 855.96, ALogP 5.78, HBA 8, HBD 6, PSA 190.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WNSZHTAQLGVRHC-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 846.81, ALogP 6.67, HBA 6, HBD 7, PSA 169.4, QED 0.03
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)s1)C(c1ccccc1)c1ccccc1
InChIKey: DQLWOCINKAJARJ-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): Oc1cccc(C2=CCCN3CCCCC23)c1
InChIKey: UTPPZLWOQNHIMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 229.32, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IFVAHIKNRDQTNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.51, ALogP 5.27, HBA 5, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): NC(CCN[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1)C(=O)O
InChIKey: LUVNXTSNCPCXQE-DZOWNJMZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 863.79, ALogP 5.75, HBA 8, HBD 7, PSA 182.85, QED 0.05
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CNC4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: KERHFSAJXXAEGS-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 803.98, ALogP 5.46, HBA 7, HBD 7, PSA 189.92, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: YQWMSSSNZMXRPP-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 789.96, ALogP 5.02, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): Oc1cccc(C2CCCN3CCCC23)c1
InChIKey: WOXUXMJHVREOKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 217.31, ALogP 2.73, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Oc1cccc([C@@H]2CCCN3CCCC23)c1
InChIKey: WOXUXMJHVREOKX-LSLKUGRBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 217.31, ALogP 2.73, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)cc1)C(c1ccccc1)c1ccccc1
InChIKey: YYPOIMPOOOIGKK-AZGAKELHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.7, ALogP 1.83, HBA 6, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CCCN(CCc1ccsc1)C1CCc2c(O)cccc2C1
InChIKey: RHRKSVACMIQFDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UQMOAGGBXALCSZ-UXHICEINSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.63, ALogP 1.47, HBA 5, HBD 4, PSA 145.45, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(=N)NN)cs1)C(c1ccccc1)c1ccccc1
InChIKey: BNTOZARIFVQNCD-LADGPHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c(O)cc(OC)cc21
InChIKey: CXCSYLLGUQWHHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.79, ALogP 3.21, HBA 6, HBD 1, PSA 77.76, QED 0.71
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2cccc(OC)c2)cc1
InChIKey: YAJCTPBNRCUYLP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 283.37, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: TVTAJKGLDXBFHL-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine trypsin
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 478.62, ALogP 3.41, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)s1)C(c1ccccc1)c1ccccc1
InChIKey: CRPPBRFZGAUWJM-XUZZJYLKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 553.71, ALogP 2.39, HBA 6, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: SJIGBLXECWIEFM-AZGAKELHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 547.68, ALogP 2.33, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
InChIKey: ZUYOUPIMWZZNEX-RBUKOAKNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 463.6, ALogP 1.08, HBA 5, HBD 4, PSA 145.45, QED 0.34
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1
InChIKey: JHORELGKNODOKT-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ZPDICRPCOSQEDS-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine trypsin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 493.63, ALogP 2.92, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(CCc3ccccc3)c2c1
InChIKey: YEELQJLZRMCLAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.88, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1
InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 3.58, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): Oc1cccc([C@H]2CCCN3CCCC23)c1
InChIKey: WOXUXMJHVREOKX-KWCCSABGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 217.31, ALogP 2.73, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
InChIKey: BIGFAABVAZSDBH-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 759.93, ALogP 5.22, HBA 6, HBD 7, PSA 169.4, QED 0.04
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)nc1)C(c1ccccc1)c1ccccc1
InChIKey: PDQQHLCNDQIUPL-AZGAKELHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 535.67, ALogP 1.9, HBA 6, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): CCOC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1
InChIKey: WPTMRDBMPALNFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 300.36, ALogP 4.03, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COc1cccc(N(C)c2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: CAJOTWJRWHHFGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 296.37, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: KEDDGIDZMJSBEW-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Affinity of ligand against Protease-activated Receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 791.73, ALogP 6.15, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): COc1cccc(N(C)c2ccc(NC(=O)C(C)C)cc2)c1
InChIKey: XMQJJKFSSLPUQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 298.39, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(CN)cs1)C(c1ccccc1)c1ccccc1
InChIKey: QCMOXWKNGSNGLJ-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): Oc1cccc(C2CCCN3CCCCC23)c1
InChIKey: RUTLNJGVITWMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 231.34, ALogP 3.12, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFWXFHNZGKNDBC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.5, ALogP 4.51, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccncc1
InChIKey: BSXVZSCKFMFANJ-BCRBLDSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 847.8, ALogP 6.06, HBA 7, HBD 7, PSA 182.29, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: BCXNFSKGOXTNLM-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2, 10 nM (Kd= 15 nM)
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 840.86, ALogP 6.4, HBA 7, HBD 7, PSA 178.63, QED 0.03
Compound (SMILES): CCCC(=O)Nc1ccc(Sc2cccc(OC)c2)cc1
InChIKey: RTALXWKIMYGOCP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 301.41, ALogP 4.59, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: TXNAYOKBQZGXGA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.33, ALogP 3.63, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc(N(C)c2cccc3c2CCO3)cc1
InChIKey: PWMPQBBCTHBQKM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 310.4, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1
InChIKey: GTSKIPKSVPFFLB-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: VYHUCPCVCHMNCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): NC1=NC(c2cccc(F)c2)Cc2ccccc21
InChIKey: KLWZVSPGLUAFIN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1
InChIKey: PWWCDTYUYPOAIU-DHZHZOJOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
InChIKey: AAALVYBICLMAMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
InChIKey: LDUNOFBTXWMVEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2cccc3c2CCO3)cc1
InChIKey: IVXKPASXFDBZFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 297.35, ALogP 4.15, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)c2cccc(OC)c2)cc1
InChIKey: RDNFZXOQHYTRLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 297.35, ALogP 3.66, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: AWHNHDGHHNGACT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21
InChIKey: RONQPWQYDRPRGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.34, ALogP 4.34, HBA 4, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): Nc1cc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: GWMQLCDSIBPQFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 553.99, ALogP 1.82, HBA 11, HBD 3, PSA 193.36, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: OQSNPMDWFJMKLH-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1
InChIKey: SNNZHOLVTLIFSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 4.07, HBA 6, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: OSAPGOFESDADAR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 655.16, ALogP 3.25, HBA 9, HBD 4, PSA 195.93, QED 0.19
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3cccnc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: LCTMKAMVDAFBTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 642.12, ALogP 2.51, HBA 10, HBD 4, PSA 208.82, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: NAPWZWBSYULTDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 271.32, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1
InChIKey: ZUGAENBCJVLZON-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 284.36, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Oc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: ZDTZOBIXVNHHCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.7, ALogP 3.67, HBA 4, HBD 3, PSA 73.58, QED 0.64
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChIKey: AGHANLSBXUWXTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Mechanism based inhibition of human cytochrome P450 2C9
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.18, ALogP 3.75, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: RTCVAWRRHHSOCC-NYYWCZLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: WSNQCLMGWCDWPM-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: WTULADZJJBGGRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cc3ccc(Cl)cc32)CC1
InChIKey: SFRWZRKAHVGRFO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: AENACYRRZFSOSG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 323.87, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1cccc(N(C)c2ccc(NC(C)=O)cc2)c1
InChIKey: UTTJOBWIFXQZNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 270.33, ALogP 3.42, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2cccc3c2CCO3)cc1
InChIKey: DRHAFIUFKJYHGV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 295.38, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1
InChIKey: NDVVHDJUSWOVOP-XCVCLJGOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2cccc3occc23)cc1
InChIKey: VNIDFQVGSAYMJM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 293.37, ALogP 4.76, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase alpha-catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95J97
Assay: Inhibitory activity was determined against protein kinase A (PKA) of rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12
InChIKey: NKDPIBPNSMKOPN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)c2cccc(OC)c2)cc1
InChIKey: DZCMTJYCNYEEMI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.41, ALogP 3.27, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: FWGDADVNSIYRAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.39, ALogP 4.08, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)CC(F)(F)F)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: ZNHFKOSTJKZJPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 647.06, ALogP 2.62, HBA 9, HBD 4, PSA 195.93, QED 0.25
Compound (SMILES): CCCS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MISQUWCVRRHRCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 607.11, ALogP 2.46, HBA 9, HBD 4, PSA 195.93, QED 0.25
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: ZVDBIMWPWVSMPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 579.06, ALogP 1.68, HBA 9, HBD 4, PSA 195.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4
InChIKey: DTFARBHXORYQBF-HBGVWJBISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C(O)CC(=O)O
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as reduction in beta-elimination of L-serine at by spectrophotomtery
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 104.06, ALogP -0.45, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccccc2OC)cc1
InChIKey: NRUBIXKLDJOQAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: GQZYBAHQCVSILL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(Oc2ccc(NC(C)=O)cc2)c1
InChIKey: NHIVSZSQTXULFK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 257.29, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C1NC(=O)c2cc(NC3CCCCC3)c(NC3CCCCC3)cc21
InChIKey: XRWICMQUHCDJPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIKey: NWIZWPMWIKFVDY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: SAZSSIWQOHGUHM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 552.02, ALogP 3.03, HBA 9, HBD 3, PSA 167.58, QED 0.3
Compound (SMILES): NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MCOXHAPTJCGWEO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 543.99, ALogP 1.8, HBA 8, HBD 5, PSA 204.88, QED 0.28
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: XWHWJTYHDNETAB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 641.13, ALogP 3.11, HBA 9, HBD 4, PSA 195.93, QED 0.2
Compound (SMILES): Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1
InChIKey: KSZXNFIEZNOXCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.67, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2cccc3c2OCCO3)cc1
InChIKey: POEXRTQJEGABJT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 313.35, ALogP 3.99, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): COCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: DZUNCJUCOZKNPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 287.32, ALogP 3.07, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: ISTCAWFMNVHHRU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.33, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: JHTLFMAUDFNBQP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 299.37, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)CC(C)C)cc2)c1
InChIKey: URXJJROQSUBNFG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 299.37, ALogP 4.47, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(C)c2c1
InChIKey: VUACFNCXZKTIEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): Nc1cc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: XFEYXCNBFQHPPE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 553, ALogP 2.43, HBA 10, HBD 3, PSA 180.47, QED 0.29
Compound (SMILES): COc1cccc(Oc2ccc(NC(=O)C(C)C)cc2)c1
InChIKey: HOGYOFQZWIHUCB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 285.34, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(C2=NOC(CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1
InChIKey: HUVITOZOLBEYGQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 559.63, ALogP 1.46, HBA 9, HBD 3, PSA 179.14, QED 0.35
Compound (SMILES): COc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: FTEDVZPTRHFYOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.73, ALogP 3.98, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
InChIKey: USNKYQXLHXAMIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of EGF-dependent mouse keratinocyte MK cell proliferation
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.74, ALogP 4.13, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(Br)cc1
InChIKey: RJIFZRQOWIRRNC-XCVCLJGOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.15, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/C=C/C(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: GUAIOEMHQXMMII-HWKANZROSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 283.33, ALogP 4, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): NC1=NC(c2ccccc2F)Cc2ccccc21
InChIKey: XVFZTEAZCMAZMP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): NC1=NCCCc2ccccc21
InChIKey: WPVIPLVHTUSDET-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 38.38, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2cccc(F)c21
InChIKey: LCRLDHTZCMPEPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2ccc(F)cc21
InChIKey: BPKYXHOIZZBKMI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2cc(F)ccc21
InChIKey: PZUJYUAPVWDTTH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2c(F)cccc21
InChIKey: KEASVJPWDYZLCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccccc2)Cc2cccc(F)c21
InChIKey: OTLLMGWJZKFCGF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2)Cc2ccccc21
InChIKey: OCUUMDCHFDZDDK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 256.74, ALogP 3.34, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): C#CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIKey: SZHOZGFSNCNPKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.31, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
InChIKey: FBPXFFCVPOISFZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.33, ALogP 4.01, HBA 4, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VKYPRKNSJRILPH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.77, ALogP 7.09, HBA 3, HBD 2, PSA 41.49, QED 0.48