lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccccc3F)c(I)c2CN1C(=O)c1cccnc1Cl
InChIKey: PPOBALZFKBFGGC-SFHVURJKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 692.65, ALogP 5.31, HBA 4, HBD 1, PSA 79.73, QED 0.29
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2Cc3c(cc(I)c(OCc4ccc(Cl)cc4Cl)c3I)C[C@H]2C(=O)O)cc1
InChIKey: ADIOXAKOQRXMJN-CJHOVAGGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 748.18, ALogP 7.14, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccc2cc1OCO2
InChIKey: BYGVUAUITHKJIJ-PHUOZXCHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 778.16, ALogP 6.56, HBA 5, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): CC(Cn1ccnc1O)c1ccc(OC(F)(F)F)c(OC2CCCC2)c1
InChIKey: QVWKYJCPMLPKOA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.37, ALogP 4.61, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): COc1ccc(C(C)(C)Cn2ccnc2O)cc1OC1CCCC1
InChIKey: UHHRQVCUEFYSNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.43, ALogP 3.9, HBA 5, HBD 1, PSA 56.51, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)F
InChIKey: XVGRLDBRDUPFAC-ABLWVSNPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.45, ALogP 1.92, HBA 5, HBD 3, PSA 113.6, QED 0.55
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1ccccc1F
InChIKey: OOPXCAFBIRGEQD-UVIRAJKCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 751.25, ALogP 6.68, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: KXIPWEMRKHDRAH-NQXVPUPISA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase after a 30 min incubation period.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.58, ALogP -2.19, HBA 7, HBD 7, PSA 197.94, QED 0.14
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PMFKSNJVULPDBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.93, ALogP 4.2, HBA 4, HBD 2, PSA 85.62, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)C1Cc2ccccc2C1
InChIKey: PUULYDRDFFXHJB-XZEQTHJSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 811.28, ALogP 5.07, HBA 7, HBD 3, PSA 158.82, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: MZOXTYPSVBAIBA-GEVKEYJPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 589.66, ALogP 4.55, HBA 5, HBD 1, PSA 96.02, QED 0.42
Compound (SMILES): CC(Cn1ccnc1O)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: LKQUOZFEPAVUHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 352.38, ALogP 4.32, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)Cc1cccs1
InChIKey: UITLUWLCOBUHCC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.42, ALogP 2.08, HBA 5, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccc2cc1OCO2
InChIKey: ROIAZXKKPARVII-OIHWHRODSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 777.27, ALogP 6.27, HBA 5, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: IBHKROOVRRHQOJ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.46, ALogP 4.73, HBA 3, HBD 3, PSA 111.9, QED 0.34
Compound (SMILES): CC(C)=Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: XZBYWDBMVFHBMJ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.46, ALogP 4.49, HBA 3, HBD 3, PSA 111.9, QED 0.43
Compound (SMILES): COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FHSUBJCOLTZQHR-GOSISDBHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.55, ALogP -0.03, HBA 8, HBD 5, PSA 189.77, QED 0.15
Compound (SMILES): CS/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SXSUPFNIHPBGBJ-WMMMYUQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 538.02, ALogP 6.27, HBA 4, HBD 0, PSA 62.1, QED 0.29
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: DORIMXJPMPAGRK-VQAHOFKPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.5, ALogP 4.56, HBA 5, HBD 3, PSA 123.98, QED 0.34
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NUGSWWVQEYLVFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.03, ALogP 5.26, HBA 4, HBD 1, PSA 74.13, QED 0.31
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccccc3F)c(I)c2CN1C(=O)/C=C/c1cccc(F)c1
InChIKey: PAQASDDWSSJUAH-UVIRAJKCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 701.25, ALogP 5.8, HBA 3, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): NC(CC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: FTPUCYSVARXNNS-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Ability to inhibit kynureninase was determined in a competitive inhibition assay.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)CC1CCCO1
InChIKey: IRTCUELFDCFLIK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.34, ALogP 0.64, HBA 4, HBD 2, PSA 66.84, QED 0.69
Compound (SMILES): CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YILJWHUIUCRKEU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 409.5, ALogP 4.67, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CC2CCC1C2
InChIKey: USAXCUHSDRCEKI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 271.38, ALogP 1.65, HBA 3, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)Cc1cccs1
InChIKey: GZXSWHMFELYUNP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CCCCCCCCC(=O)OCCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: AXCFNTWBXHYEMM-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from protein kinase C alpha with phosphatidylserine
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCCCCOC(=O)CC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: AMSRIEZDPSEPKY-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from protein kinase C alpha with phosphatidylserine
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: TZBLCBAJUNYMKJ-FNNXTJRKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 801.26, ALogP 7.56, HBA 3, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C[C@H](C)O1
InChIKey: MYDGYVZBTWIFRP-GASCZTMLSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.44, ALogP 3.14, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCCCCl)c(I)c2CN1C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: GJJHRYWTCLXTJR-YZTRRJNXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 720.56, ALogP 6.26, HBA 3, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: XDOAIHGEJMOGJF-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.47, ALogP 4.04, HBA 4, HBD 3, PSA 112.4, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: PECSXFVCAXHEGF-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 3.79, HBA 4, HBD 5, PSA 140.39, QED 0.26
Compound (SMILES): CC(C)C(NCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: OZAZAELQXITESY-KEKNWZKVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.63, ALogP 4.28, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)CC1CC2CC(C1C)C2(C)C
InChIKey: AJDGOTYEQFIRKP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.49, ALogP 2.78, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)Cc1ccco1
InChIKey: GAYHIDLBZXSLCS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.35, ALogP 1.61, HBA 5, HBD 1, PSA 87.82, QED 0.82
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)CC1CCCO1
InChIKey: VBKZBVWMRAOQQP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.38, ALogP 0.99, HBA 5, HBD 1, PSA 83.91, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)CN(CC1CCCO1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: IZRWUYKELPJMQS-YTZIBCIGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 731.19, ALogP 3.49, HBA 8, HBD 3, PSA 168.05, QED 0.27
Compound (SMILES): CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIKey: SMHJTSOVVRGDEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 230.26, ALogP 3.14, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C
InChIKey: UEFMACCUGPTCBK-ULPIOCOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 495.67, ALogP 5.66, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIKey: DSXUYALCKWYNBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 446.03, ALogP 7.28, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): C=CCc1cccc(CC=C)c1OC(C)C1=NCCN1
InChIKey: YAYASQTZIRSRFB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCc1ccccc1OC(C)C1=NCCN1
InChIKey: RUFDXBQFEDFKDE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C(O)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2
InChIKey: QYLCLEVVCQXKFN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 354.41, ALogP 2.19, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c1O
InChIKey: QGRLTELZHPGGLW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase (unknown origin) by spectrophotometry
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.18, ALogP 4.52, HBA 4, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Oc1ccc(CN2C3CCC2CC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: KSUJISICQSCQHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.57, ALogP 6.61, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Oc1cccc(CN2C3CCC2CC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c1
InChIKey: RRAMNCJLMKFMAB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 463.57, ALogP 6.61, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Cc1cccc(C)c1OC(C)C1=NCCN1
InChIKey: JWAAXMLRAVOKBQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 218.3, ALogP 2.07, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C(O)c1cnc2cc(OCCOc3ccc(Oc4ccccc4)cc3)ccc2c1O
InChIKey: QLOIRGPDHJSJPO-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Ability to inhibit cytoplasmic malate dehydrogenase
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 417.42, ALogP 4.89, HBA 6, HBD 2, PSA 98.11, QED 0.39
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21
InChIKey: AYUGQAIEBQUVSS-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.77, ALogP 2.92, HBA 4, HBD 1, PSA 55.62, QED 0.88
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21
InChIKey: VNIUREJLUZLBEI-VBKFSLOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.32, ALogP 2.26, HBA 4, HBD 1, PSA 55.62, QED 0.86
Compound (SMILES): CC(C)CC(NC(=O)CCc1ccccc1)SCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OKBAITUXSBCPEF-DVVBUKOBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 1.9
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 805.1, ALogP 6.24, HBA 8, HBD 6, PSA 174.54, QED 0.07
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21
InChIKey: UMXGLDXVWDZRAT-MFOYZWKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.22, ALogP 3.02, HBA 4, HBD 1, PSA 55.62, QED 0.86
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N(C)S(C)(=O)=O)ccc23)cc1
InChIKey: BUEBWCGIXCYPOZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 562.6, ALogP 4.57, HBA 8, HBD 1, PSA 128.28, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: JQMUXXNJOLCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: YMLFDDSDTZENHS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: HIAVHJJCYNVEFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 508.53, ALogP 8.37, HBA 2, HBD 0, PSA 12.47, QED 0.27
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: CQSAXCBVCGNIIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.38, ALogP 6.36, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc4ccccc4c3)ccc2c1O
InChIKey: MYWULTHJAQBIKL-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Ability to inhibit cytoplasmic malate dehydrogenase
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 359.38, ALogP 4.41, HBA 4, HBD 2, PSA 79.65, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3C=C[C@@H](O)CC3)cc2)cc1
InChIKey: KJUQRHGKOLRTFD-HMEKMZBJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.48, ALogP 2.42, HBA 5, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): CCC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21
InChIKey: BMFWRMMCWVMOEJ-RGEXLXHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 299.37, ALogP 3.04, HBA 4, HBD 1, PSA 55.62, QED 0.95
Compound (SMILES): Cc1cc2nc[nH]c2cc1C
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 146.19, ALogP 2.18, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): c1ccc2cc3[nH]cnc3cc2c1
InChIKey: USYCQABRSUEURP-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc(Oc4ccccc4)cc3)ccc2c1O
InChIKey: SPDHJJIYQNRXGG-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Ability to inhibit cytoplasmic malate dehydrogenase
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 401.42, ALogP 5.05, HBA 5, HBD 2, PSA 88.88, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IBUFWKNLBVXBHS-SIGCDQPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 1890.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZUENRBCVCNXGQC-RSJDORCSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 2061.21
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CC[C@H](O)C=C3Br)cc2)cc1
InChIKey: ZXQRCQILIYTPOF-BEHPGTHXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 496.38, ALogP 3.14, HBA 5, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc(Br)cc3)ccc2c1O
InChIKey: KBCFANALXYKKFZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Ability to inhibit cytoplasmic malate dehydrogenase
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 388.22, ALogP 4.02, HBA 4, HBD 2, PSA 79.65, QED 0.69
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)C[C@H]1C
InChIKey: JDHACWXTMJXQFV-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 514.63, ALogP 5.25, HBA 6, HBD 1, PSA 90.16, QED 0.25
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(OC)cc3)c2)C[C@H]1C
InChIKey: UCOUBEKFLMCGHT-DUELTEGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 499.66, ALogP 5.35, HBA 5, HBD 1, PSA 56.25, QED 0.42
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N1CCCC1(C)CC3
InChIKey: ORGKYZVJZBDUGT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.36, ALogP 3.86, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC1(CCCCC1)CC3
InChIKey: FJUPCQHIHYXXFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 336.36, ALogP 5.02, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C\CO/N=C1\CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-QECFJDBTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/C(C#Cc1ccc(F)cc1)=C/CO/N=C1\CN2CCC1C2
InChIKey: SIZVWQSFKCMAHJ-UNQHAAFXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.36, ALogP 2.83, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: CXZZVEASXUIQBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.48, ALogP 7.93, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: NCRADADLJALGIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.57, ALogP 6.9, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C
InChIKey: FBSHJXXGQSOOEU-AFKLWXAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 469.63, ALogP 5.34, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: SBHTVJXZVQWEPY-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 299.41, ALogP 3.32, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: ZOMNBLOBZKEMJP-BXBUHSQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 313.44, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1
InChIKey: OXYHNOHLBLUYKQ-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 320.35, ALogP 2.13, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C
InChIKey: FBSHJXXGQSOOEU-RLPNJSHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 469.63, ALogP 5.34, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1
InChIKey: LSXUOGJVNXPHBN-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 324.77, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2c(Cl)cccc2Cl)n1
InChIKey: NLCFBVOEASZKTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.28, ALogP 4.97, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-WNTFFZHHSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of human pepsin at pH 3.1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21
InChIKey: KQUCCBKZVSQSCI-GRSHGNNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.79, ALogP 3.31, HBA 4, HBD 1, PSA 55.62, QED 0.92
Compound (SMILES): Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: OLIKCJUMYWSDIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human TRAFbeta
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 548.11, ALogP 5, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccccc21
InChIKey: CPQGDUSUZAWNHC-QINSGFPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was tested for inhibition of monoamine oxidase-B (MAO-B).
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 212.3, ALogP 2.93, HBA 2, HBD 0, PSA 17.29, QED 0.69
Compound (SMILES): C(COC(c1ccccc1)c1ccccc1)=C1CC2CCC(C1)N2Cc1ccccc1
InChIKey: FENDTBMFHNEILH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 409.57, ALogP 6.55, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): C(OC(c1ccccc1)c1ccccc1)=C1CC2CCC(C1)N2CCCc1ccccc1
InChIKey: NLAHVKVXIGHJAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 423.6, ALogP 6.94, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Fc1ccc(C(OCC=C2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: UVEZCGSQMOEHNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 473.61, ALogP 7.26, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21
InChIKey: RGWBBDIISQYISM-GRSHGNNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.24, ALogP 3.41, HBA 4, HBD 1, PSA 55.62, QED 0.89
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2c(Cl)cccc2Cl)n1
InChIKey: BSMBUEWDJYQNBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.31, ALogP 5.28, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CCc1cccc(CC)c1OC(C)C1=NCCN1
InChIKey: OXGCVSXSSWZTMU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UXAUEPMAMFGTRV-VVHKJBIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 326.48, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: RHYWXBNKDLNMDH-BXBUHSQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 312.46, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O
InChIKey: XCYIIVRZXLZJER-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 294.31, ALogP 2.17, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cl/C=C/Cl
InChIKey: KFUSEUYYWQURPO-OWOJBTEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 96.94, ALogP 1.94, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C#N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: COAUQMNDFOCIAR-IMWIMMFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.42, ALogP 3.49, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C/N=C/N(C)CC/C=C(\C)CCC=C(C)C
InChIKey: PYSOMVKWLNTIIA-IMGWONPXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in the presence of inorganic pyrophosphate in rat liver microsomal assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.71, ALogP 8.45, HBA 1, HBD 0, PSA 15.6, QED 0.15
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: RGXWUSMPBUPQSB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 438.92, ALogP 5.79, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21
InChIKey: ONZMCJMKJCZKIT-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was tested for inhibition of monoamine oxidase-B (MAO-B).
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 364.24, ALogP 3.37, HBA 4, HBD 0, PSA 46.83, QED 0.78
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1Br)c1c(n2C)/C(=N\C)CC1
InChIKey: YAGWRKXZJCAONM-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 392.3, ALogP 4.19, HBA 4, HBD 1, PSA 55.62, QED 0.79
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NCc3ccccc3)c(Br)c21
InChIKey: YRMPTPZWCQVVTR-HAHDFKILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.31, ALogP 4.59, HBA 4, HBD 1, PSA 55.62, QED 0.67
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3C(F)(F)F)c2)C[C@H]1C
InChIKey: QIZZGWXUNBAICW-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 537.63, ALogP 6.36, HBA 4, HBD 1, PSA 47.02, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-JLBUNGTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1cccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)c1
InChIKey: JWKVIXXNQQUNBC-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1
InChIKey: MBHMKMFMXOAEHV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.73, ALogP 2.73, HBA 5, HBD 2, PSA 101.34, QED 0.5
Compound (SMILES): Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: UIYATCKYXWPCQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): C/N=C1/CCc2c1n(C)c1cc(Cl)c(OC(=O)NC)cc21
InChIKey: YTHOQVFHGJGIEH-BOPFTXTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.76, ALogP 2.92, HBA 4, HBD 1, PSA 55.62, QED 0.88
Compound (SMILES): COc1cc(Br)c2oc(C3CCNCC3)cc2c1
InChIKey: WZXHSWVDAYOFPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was tested for inhibition of monoamine oxidase-B (MAO-B).
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 310.19, ALogP 3.67, HBA 3, HBD 1, PSA 34.4, QED 0.92
Compound (SMILES): CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21
InChIKey: VSDKGQIPHOMCCH-AQTBWJFISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 285.35, ALogP 2.65, HBA 4, HBD 1, PSA 55.62, QED 0.92
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C
InChIKey: NISGUHIGOSUSTL-FSGGQHMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 483.66, ALogP 5.73, HBA 4, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: JQJZAUBSLUYDAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (long) stably expressed in CHO cells by [3H]-Spiperone displacement.
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 354.84, ALogP 3.12, HBA 5, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound was tested in vitro for its ability to compete with [3H]spiperone radioligand at cloned human Dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71