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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 566.83, ALogP 6.57, HBA 2, HBD 2, PSA 40.46, QED 0.16
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: NYOJDMQJBPXCHG-GXTWGEPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT 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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-DSPMFFIESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO-K1 cells
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2nc3ccccc3s2)C[C@H]1CN
InChIKey: OCFADYHICWCDMN-ZBEGNZNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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-ULNSLHSMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to human MC5R
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 592.15, ALogP 7.17, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCONC(=N)N)c2=O)c1
InChIKey: GHCPCZIUEYRYJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.49, ALogP -0.2, HBA 7, HBD 5, PSA 168.4, QED 0.16
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: IHVHGNZAYFNZSU-XMMPIXPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 515.68, ALogP 3.33, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RHCDXSQDZPNQNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: YZPUPTZNEATUKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cc(Cl)c(Cl)s2)C[C@H]1CN
InChIKey: ZJRXMULNBNPBBB-SDBXPKJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]human urotensin 2 from rat urotensin 2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 418.86, ALogP 3.75, HBA 8, HBD 2, PSA 102.44, QED 0.65
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1
InChIKey: PTGWFYYEAUFEAS-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity to rat 5HT3 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: BJQGGALRPGCIFD-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: LYVNVEXOLQKXSZ-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.9
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 2958 nM (pChEMBL 5.53000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 548.55, ALogP 3.77, HBA 8, HBD 1, PSA 139.75, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1OC
InChIKey: ZXZVOBBRKVGPQV-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of SK3 expressed in CHO FlipIn cells by whole cell patch-clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
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 Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-GKRYNVPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 2951 nM (pChEMBL 5.53000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 506.51, ALogP 3.51, HBA 7, HBD 2, PSA 131.47, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cncnc4)sc23)c(F)c1
InChIKey: RHDWNMJXHMPNPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.6, ALogP 5.74, HBA 7, HBD 2, PSA 89.03, QED 0.28
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: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
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: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 2346 nM (pChEMBL 5.630000114440918)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CN(C)C(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MTYIMKQNRSISNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIKey: PWADIMGJQZHREF-GKRYNVPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): Cn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: RBKXLMGSZLUVAU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 516.62, ALogP 6.29, HBA 6, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1
InChIKey: QUNNUMNERCPGKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.65, ALogP 7.01, HBA 6, HBD 2, PSA 63.25, QED 0.24
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2
InChIKey: QCVFCDABUAOLFG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.32, ALogP 3.11, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(O)O2
InChIKey: LSNNTKQFXCQDCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.32, ALogP 2.9, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(F)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: DSMDXILQYZQPHU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2
InChIKey: WMEDEHCOIWDSLD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.32, ALogP 3.4, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c(c12)COc1cccc(CO)c1-3
InChIKey: HNYRSZRBOVPOHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 293.32, ALogP 2.89, HBA 3, HBD 2, PSA 62.32, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(Cl)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: TVKQINGZQAQVCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KXMVPYRKURWIPA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: AVZIYZHXZAYGJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(Cl)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GOUMJTGDXMAQKS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: DRHXTSWSUAJOJZ-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human O-GlcNAcase after 5 mins by Lineweaver-Burke plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 219.26, ALogP -1.04, HBA 6, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: RTAGLZBJCCVJET-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant Rnase L assessed as cleavage of FRET RNA probe
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1165.6
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccnc4)sc23)c(F)c1
InChIKey: OBFSYIGNFLQCLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1
InChIKey: VQGHLFSTBDILLT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.6, ALogP 5.74, HBA 7, HBD 2, PSA 89.03, QED 0.28
Compound (SMILES): COc1c(OC(C)C)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: XRNVRWIQRZYNCK-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.39, ALogP 3.89, HBA 5, HBD 1, PSA 81.53, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1
InChIKey: YHNFDTDPUBTIIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): COc1c(C(=O)OC(F)(F)F)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: BOKVFPHZBOIKMY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.31, ALogP 3.78, HBA 6, HBD 1, PSA 98.6, QED 0.3
Compound (SMILES): CCOc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1OC
InChIKey: SFCIXTYEKOUYAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.36, ALogP 3.5, HBA 5, HBD 1, PSA 81.53, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C)c3c(c2Cl)C(C)CC(C)(C)N3)c2[nH]ccc12
InChIKey: NZGNOGXYEWYRJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: SNCFYIQVKBGNRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 323.3, ALogP 2.81, HBA 5, HBD 2, PSA 92.53, QED 0.41
Compound (SMILES): Cc1cc2cccc(-c3cc(C)c4c(c3Cl)C(C)CC(C)(C)N4)c2[nH]1
InChIKey: ZCTMUXCBNPHOEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3c(C)c[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PCGWJSDLFYYVRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3ccn(C)c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: XYAPBFRUZQERGJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.91, ALogP 6.5, HBA 2, HBD 1, PSA 16.96, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: XHZAKZVOUFLKSH-UHFFFAOYSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.35, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: AZYLFDYQQJPDQC-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity to rat MC4R
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.04, ALogP 7.45, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: CKCKWQLHSQKPAK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at PGE2-EP3 receptor assessed as PGE2-induced intracellular calcium mobilization
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 413.91, ALogP 5.43, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccs4)sc23)c(F)c1
InChIKey: SYBBQHFEZCTVCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 520.64, ALogP 6.41, HBA 7, HBD 2, PSA 76.14, QED 0.25
Compound (SMILES): Cn1ncnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: RRMOGJHBHWYMHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met fusion protein assessed as Y1230-34-35 phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.6, ALogP 5.08, HBA 8, HBD 2, PSA 93.96, QED 0.3
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4c(C(=O)OC(C)(C)C)cccc4oc(=O)c3c12
InChIKey: GZDRPOACXXCLTP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 377.4, ALogP 4.05, HBA 5, HBD 1, PSA 89.37, QED 0.31
Compound (SMILES): COc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1
InChIKey: MSPSWWVRYDIWON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 307.31, ALogP 3.1, HBA 4, HBD 1, PSA 72.3, QED 0.43
Compound (SMILES): COc1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: PQMLSGDPSVOKBC-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.31, ALogP 3.1, HBA 4, HBD 1, PSA 72.3, QED 0.43
Compound (SMILES): Cc1cc(-c2cc3ccccc3[nH]2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: FFFOIRSYFQWGQH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at progesterone receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: ZAINQQRFGATLID-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity at mineralocorticoid receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KAFURNBTIHQXCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor assessed as glucose response element transcriptional transactivation by luciferase assay
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: SPLKSRDVCTUAGF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 293.41, ALogP 3.95, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1
InChIKey: YLVVCSCPLBFQFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.45, ALogP 3.32, HBA 8, HBD 4, PSA 150.51, QED 0.4
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1
InChIKey: HZOKUCWZAVEKGI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.45, ALogP 3.59, HBA 7, HBD 2, PSA 105.82, QED 0.7