lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1ccccc1CO3
InChIKey: HRNRRPMOOJUJLK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 317.27, ALogP 4.11, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: ILZXXCKEBBEGOP-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 566.83, ALogP 6.57, HBA 2, HBD 2, PSA 40.46, QED 0.16
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc2ccccc2c1Cl
InChIKey: JDADMRSCTRKLQN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.82, ALogP 5.98, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): CNc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12
InChIKey: PSCSLEQCCZQYKB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 382.39, ALogP 5.36, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1ccc2ccc(-c3nnc(-c4ccccc4C(F)(F)F)n3C)cc2c1
InChIKey: JLMJCFIWLFXNCR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.37, ALogP 5.63, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: NYOJDMQJBPXCHG-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C=CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: IQIONMXYTYNILR-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 250.37, ALogP 1.61, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN(C)C
InChIKey: SFBSHUOIEODSEA-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.44, ALogP 2.44, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2csc3ccccc23)C[C@H]1CN
InChIKey: QIEUXXFCMLEYMI-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CNC
InChIKey: ZUTOYMZNVAREQR-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 266.41, ALogP 2.09, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2cc(F)c(F)cc2F)CC1
InChIKey: FCROUWTVYBCUMB-AHPZMPFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 578.12, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-DSPMFFIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.21, ALogP 7.3, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-CEUYOYMZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 574.21, ALogP 7.3, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1
InChIKey: MHDIFNKJRAOXQS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.91, ALogP 2.73, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): O=C(O)CN(Cc1ccc(OCCc2nc(-c3ccccc3)oc2CO)cc1)C(=O)Oc1ccc(O)cc1
InChIKey: YIRXLRFQQYZVHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 518.52, ALogP 4.25, HBA 8, HBD 3, PSA 142.56, QED 0.27
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(O)cc2)cc1
InChIKey: GQHGGKPOZFTGOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.32, ALogP 2.49, HBA 5, HBD 2, PSA 96.3, QED 0.84
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: NMAGBJWNYCHJFX-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.68, ALogP 2.56, HBA 7, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: HYJLRKAZCMRYMO-BJKOFHAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 560.72, ALogP 1.45, HBA 8, HBD 1, PSA 102.86, QED 0.47
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(ccc3c2oc(=O)c2cccc(O)c23)[nH]1
InChIKey: XVWCOCGJNXDKDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.25, ALogP 3.51, HBA 4, HBD 2, PSA 83.3, QED 0.38
Compound (SMILES): COc1cccc2c(=O)oc3c(ccc4[nH]c(=O)cc(C(F)(F)F)c43)c12
InChIKey: CQEVMEWKXDDUBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.28, ALogP 3.82, HBA 4, HBD 1, PSA 72.3, QED 0.41
Compound (SMILES): COC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: TZIQLHQYLQKNJL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(c2ccccc2)CC1.[I-]
InChIKey: FJJZUKMINKWTNH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 401.57, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): Cl.Cl.OC(CCCN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZXONLUAUCNXHRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 534.74, ALogP 6.04, HBA 4, HBD 2, PSA 46.94, QED 0.23
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: XENYNIAITLJGFI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 549.78, ALogP 6.18, HBA 3, HBD 2, PSA 43.7, QED 0.21
Compound (SMILES): N#CCn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: VLSSJQHKVDZXCA-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): COC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRYOISZWSFNWSN-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1ccc2ccccc2c1F
InChIKey: YKNOBASIAKPOGU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 371.34, ALogP 5.46, HBA 3, HBD 0, PSA 30.71, QED 0.44
Compound (SMILES): Cn1c(-c2ccc3ccccc3c2)nnc1-c1ccccc1C(F)(F)F
InChIKey: BSZLYEUFMMMIRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.35, ALogP 5.32, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccc(Cl)cc12
InChIKey: QBIPYYXGZDQCLC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 417.82, ALogP 5.98, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)ccc2ccccc12
InChIKey: JHFZCCZCHICRJQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.37, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2nc3ccccc3s2)C[C@H]1CN
InChIKey: OCFADYHICWCDMN-ZBEGNZNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.43, ALogP 2.38, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc3cc(F)ccc3s2)C[C@H]1CN
InChIKey: JUESHDJIQYYBKK-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 320.43, ALogP 3.13, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccnc2)C[C@H]1CN
InChIKey: WNRLDTKTSLUNNC-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.34, ALogP 1.17, HBA 3, HBD 1, PSA 59.22, QED 0.85
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc3ccccc3s2)C[C@H]1CN
InChIKey: GSMNVIUCCXHOLS-GUYCJALGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PNFDTYPRKXTXAO-NHKHRBQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 592.15, ALogP 7.17, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PNFDTYPRKXTXAO-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 3777 nM (pChEMBL 5.420000076293945)
Descriptors: MW 592.15, ALogP 7.17, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)CC2C)c1
InChIKey: AKPOETSCZOWHEI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as beta-casein level by RKO-cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCONC(=N)N)c2=O)c1
InChIKey: GHCPCZIUEYRYJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.49, ALogP -0.2, HBA 7, HBD 5, PSA 168.4, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2c(c1)OCCO2
InChIKey: HOIGWVJGKSSPAR-DGCLKSJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.35, ALogP 1.28, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2cccn2cn1
InChIKey: LOUHUQZIYXEXCY-VXGBXAGGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: IHVHGNZAYFNZSU-XMMPIXPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.72, ALogP 2.48, HBA 7, HBD 0, PSA 82.63, QED 0.45
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIKey: ODUGRXFIDSZPEX-XZOQPEGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 531.68, ALogP 2.3, HBA 7, HBD 1, PSA 99.62, QED 0.5
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIKey: UVLQHEVXPSMZAK-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.68, ALogP 3.33, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): Cl.OC(CCCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XVRVZKJLXTWKSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 386.54, ALogP 4.52, HBA 3, HBD 1, PSA 26.71, QED 0.65
Compound (SMILES): N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RHCDXSQDZPNQNY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): C[N+]1(C)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: VSOBLNMIFPVGOT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 339.5, ALogP 3.09, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(C)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LRNPKCMRIWOTBE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: ZSNHUVQELCJKAP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccc2c(ccn2C)c1
InChIKey: KTHGOZBFIKXIML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: YZPUPTZNEATUKA-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1cccc2c1ccn2C
InChIKey: IGNNXZFHMSPANF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 322.8, ALogP 4.29, HBA 4, HBD 0, PSA 35.64, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc2c1ccn2C
InChIKey: NTNLPJLHGXIPQN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.35, ALogP 4.66, HBA 4, HBD 0, PSA 35.64, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1cccc2c1ccn2C
InChIKey: NBROXCRYEHIFSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc(Cl)c(Cl)s2)C[C@H]1CN
InChIKey: ZJRXMULNBNPBBB-SDBXPKJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.27, ALogP 3.14, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2sc(Cl)c(Cl)c2Cl)C[C@H]1CN
InChIKey: DRYNWXRVJSBMFJ-CPFSXVBKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.72, ALogP 3.79, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccn2)C[C@H]1CN
InChIKey: TYJYIHODVVLAMM-FZMZJTMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.34, ALogP 1.17, HBA 3, HBD 1, PSA 59.22, QED 0.85
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: QHWIORVFWIPRAT-VWNXMTODSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.05, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Br)s2)C[C@H]1CN
InChIKey: ISKVOQJXBREYEF-ZANVPECISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 331.28, ALogP 2.6, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)s2)C[C@H]1CN
InChIKey: LLAFUUNOXYVHHL-ZANVPECISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 286.83, ALogP 2.49, HBA 3, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccc(Cl)cc1
InChIKey: YSQNVEIJFOLJKR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494, ALogP 5.95, HBA 7, HBD 2, PSA 96.87, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccc2nonc2c1
InChIKey: ALKHGXHSQIBUSM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 501.55, ALogP 4.83, HBA 10, HBD 2, PSA 135.79, QED 0.33
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: JOPLEQJQVLGYIT-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 610.14, ALogP 7.31, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1
InChIKey: CGFMUJGGEUGESY-BXUZGUMPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1
InChIKey: BBHOTKRCKZTVKM-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 287.39, ALogP 2.12, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2sccc2cn1
InChIKey: RSYULNOZIQJAEW-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 287.39, ALogP 2.12, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc(Cl)cc1
InChIKey: YAQNYNSHRCTPEH-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1
InChIKey: PTGWFYYEAUFEAS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)Cc2ccccc2)cc1OC
InChIKey: PMZVHFNHFUXDRX-HHHXNRCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.74, ALogP 4.36, HBA 6, HBD 0, PSA 79.39, QED 0.32
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC
InChIKey: BFJABRGZFIYGKI-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.64, ALogP 2.79, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC
InChIKey: AYXBNYKLMQACAJ-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.64, ALogP 1.76, HBA 7, HBD 1, PSA 99.62, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1c(O)cccc1OC3
InChIKey: WNDZQGRJOXXLKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 333.26, ALogP 3.81, HBA 3, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1CO2
InChIKey: GHHARBDOKUKPIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIKey: WXNBHJKPRXJXST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.47, ALogP 2.95, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CN(C)C(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: OLMYSJIXUHCNEC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CGBFZMKVQUAYOI-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YXJOEDSXWADFTF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): COC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: WRKVYSBKZOSYFV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1S(C)(=O)=O
InChIKey: AXFPFANZADOESA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.83, ALogP 3.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccccc1Cl
InChIKey: YXTMAMCBIDGIBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.83, ALogP 3.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nnc1-c1cccc2c1ccn2C
InChIKey: OUQNCJWPBUSXPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 304.35, ALogP 3.35, HBA 5, HBD 1, PSA 55.87, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: BJQGGALRPGCIFD-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: LRXREOMAEUNNPU-GWCFXTLKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1-c1ccccc1[N+](=O)[O-]
InChIKey: WTGORQWZMJCRJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.18, ALogP 4.36, HBA 5, HBD 0, PSA 73.85, QED 0.52
Compound (SMILES): C=CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: LYVNVEXOLQKXSZ-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 302.37, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: TZHCXOMEOHEZDX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.85, ALogP 2.99, HBA 8, HBD 3, PSA 128.46, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CCNCC1
InChIKey: RATIFLLEHWHFRY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.54, ALogP 4.44, HBA 7, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2F)CC1
InChIKey: NCLQWDCIPKHQBS-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 572.17, ALogP 6.3, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
InChIKey: OSAQGXMPWVOCKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 548.55, ALogP 3.77, HBA 8, HBD 1, PSA 139.75, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: UOLPNGSLHSUNBF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.92, ALogP 5.72, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1OC
InChIKey: ZXZVOBBRKVGPQV-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.5, ALogP 3.54, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): C=CCC1Oc2cccc(OC)c2-c2ccc3[nH]c(=O)cc(C)c3c21
InChIKey: AIHZOMOUVPLYEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.39, ALogP 4.52, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): Cl.Cl.OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1
InChIKey: JOZKTPSVXOGLJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.44, ALogP 2.61, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2.Cl.Cl
InChIKey: ONUWCFFFUATGDI-YPSJUKSRSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Inhibition of SK2 expressed in CHO FlipIn cells by whole cell patch-clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.61, ALogP 4.65, HBA 6, HBD 0, PSA 43.4, QED 0.58
Compound (SMILES): N#CCn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: QMWHOFREVSGDBF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): N#CCn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YWSAFROOEKQCKZ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.32, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(C)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GASXPOWMPRTYRR-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(C)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: PPXBPBABGOMYLY-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: KCHLPEXTIZCFIC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCCCCc1ccc(-c2nnc(-c3ccccc3Cl)n2C)cc1
InChIKey: SFHLSDXXFQLUTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.87, ALogP 5.54, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCCCc1ccc(-c2nnc(-c3ccccc3)n2C)cc1
InChIKey: CKQCVKXKNOQOIO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 291.4, ALogP 4.49, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCCCc1ccc(-c2nnc(-c3ccccc3)n2C)cc1
InChIKey: KCBLNZJMENMANI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.43, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc1
InChIKey: QPXIWXDWBDJNOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 373.42, ALogP 5.9, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: BKQFRNYHFIQEKN-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of cystine/glutamate antiporter system xc- in human Calu1 cells assessed as reduction in L-[3,3'-14C]-cystine uptake in presence of Na+ free uptake buffer by scintillation counting assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 547.06, ALogP 4.72, HBA 7, HBD 0, PSA 76.9, QED 0.32
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(OC)cc2F)CC1
InChIKey: NCLQWDCIPKHQBS-UNRZKBSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 244.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 572.17, ALogP 6.3, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
InChIKey: BCPYRWFJFPXIAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.51, ALogP 3.51, HBA 7, HBD 2, PSA 131.47, QED 0.4
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NCc2cn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5ccccc45)c(C(=O)O)c3)nn2)cc1)NO
InChIKey: SIKVCWVCYQGEQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC6 by fluorescence polarization assay
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 790.9, ALogP 6.03, HBA 11, HBD 7, PSA 212.74, QED 0.02
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cncnc4)sc23)c(F)c1
InChIKey: RHDWNMJXHMPNPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 515.6, ALogP 5.74, HBA 7, HBD 2, PSA 89.03, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccoc4)sc23)c(F)c1
InChIKey: UAQMWLYIJXGSFM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 503.58, ALogP 6.54, HBA 6, HBD 2, PSA 76.39, QED 0.26
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(C)O2
InChIKey: LWPGBKLIVJGZBQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.35, ALogP 3.97, HBA 3, HBD 1, PSA 51.32, QED 0.74
Compound (SMILES): COc1ccc2cc[nH]c2c1-c1cc(C)c2c(c1Cl)C(C)CC(C)(C)N2
InChIKey: IFFNOGXSDVOOPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(OC)O2
InChIKey: SMBRYGWSEQWGTO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.35, ALogP 3.55, HBA 4, HBD 1, PSA 60.55, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PYHAWYQXRVXAHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.86, ALogP 6.77, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIKey: HIEWUKRQZWTODT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 324.49, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: TTXBSFMTBZLJTE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMJCLKJQWKCDNI-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1
InChIKey: IPRSSIZOIHUKML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 373.42, ALogP 5.82, HBA 3, HBD 0, PSA 30.71, QED 0.56