lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccc(Cl)s1)(c1ccc(Cl)s1)OCC(=O)N2
InChIKey: LPRQNICNUXCZFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 500.43, ALogP 6.25, HBA 6, HBD 1, PSA 67.05, QED 0.36
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)C(C)Oc1ccccc1Cl
InChIKey: KQBDVEWGHBWAGH-WHCXFUJUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1cccc(CN(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2Cl)c1
InChIKey: CTMCXHLPHYERMD-WHCXFUJUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)C(C)Oc1cccc(Cl)c1
InChIKey: BQEIZLKZBLOQNR-UUSAFJCLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1cccc(CN(C[C@H]2CCCN2)C(=O)C(C)Oc2cccc(Cl)c2)c1
InChIKey: HQHRJJYHKDTGSZ-UUSAFJCLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1Cl)C[C@H]1CCCN1
InChIKey: RZSGYLLADYGHLX-KPMSDPLLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(OC(F)(F)F)cc3)noc12
InChIKey: ZFOJPTHLTODBOQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.78, ALogP 5.17, HBA 7, HBD 2, PSA 102.17, QED 0.43
Compound (SMILES): CC(C)(C)c1cccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)c1
InChIKey: AFSFJBAKCYEMBU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.89, ALogP 5.56, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): N#Cc1cccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)c1
InChIKey: RIYDQAAHSMDBSY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.79, ALogP 4.14, HBA 7, HBD 2, PSA 116.73, QED 0.54
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(OC(F)(F)F)c3)noc12
InChIKey: SHASMIGCQPOJDG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.78, ALogP 5.17, HBA 7, HBD 2, PSA 102.17, QED 0.43
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(-c5ccc(F)cc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: ZAQBYJHHGLITIO-PJCCXEONSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.46, ALogP 6.09, HBA 3, HBD 1, PSA 54.98, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c([C@H]3CC[C@@]4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: ZCLQGJGUMGWVKM-TULSRQJMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.48, ALogP 5.52, HBA 4, HBD 1, PSA 72.05, QED 0.35
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(-c5ccccn5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: KGEJIZIFAYPCIU-ODAJSGAPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 395.46, ALogP 5.35, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(-c5cccnc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: DJRLKPRCVWGJAO-ODAJSGAPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 395.46, ALogP 5.35, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: HBBWAOOGJLRAAQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.66, ALogP 2.79, HBA 6, HBD 0, PSA 64.92, QED 0.5
Compound (SMILES): CCCN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ILAQQJWJVACKMN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 496.62, ALogP 3.68, HBA 6, HBD 0, PSA 74.57, QED 0.37
Compound (SMILES): CCCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ZCMVVJGHNMLLND-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.69, ALogP 3.18, HBA 6, HBD 0, PSA 64.92, QED 0.46
Compound (SMILES): CCOC(=O)C[C@H](C)NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIKey: KUQHSJYMXQLNJM-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain by FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 481.98, ALogP 4.03, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CCO[C@H](Cc1cccc(C2=NOC(c3ccccc3)C2)c1)C(=O)O
InChIKey: DDXOKUHUAQEPLL-MUMRKEEXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 339.39, ALogP 3.58, HBA 4, HBD 1, PSA 68.12, QED 0.84
Compound (SMILES): CCO[C@H](Cc1cccc(-c2cc(-c3ccccc3)on2)c1)C(=O)O
InChIKey: OITZSTNPUSTLET-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 337.38, ALogP 4.04, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(F)cc2)c1)C(=O)O
InChIKey: MRANJVIYPKLHEF-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.4, ALogP 3.8, HBA 4, HBD 1, PSA 68.12, QED 0.55
Compound (SMILES): CN(CCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(Cl)c1
InChIKey: VWJYZNZSHBGZIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H] (+)-pentazocine from sigma 1 receptor in rat liver homogenate
Measurement: Ki = 98.9 nM (pChEMBL 7)
Descriptors: MW 406.93, ALogP 6.49, HBA 2, HBD 0, PSA 8.17, QED 0.34
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccc(Cl)c1)(c1cccc(Cl)c1)OCC(=O)N2
InChIKey: UQOQTGNAPADHDP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 175.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 488.37, ALogP 6.13, HBA 4, HBD 1, PSA 67.05, QED 0.38
Compound (SMILES): CN1C(=O)COC(C)(c2cccs2)c2cc(-c3ccc(C#N)n3C)ccc21
InChIKey: QFQGXJAEODJCRS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells
Measurement: EC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 377.47, ALogP 3.88, HBA 5, HBD 0, PSA 58.26, QED 0.68
Compound (SMILES): CCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: UUVHMWSDFOHHCZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 119.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.26, QED 0.67
Compound (SMILES): CN1C(=O)COC(c2ccccc2)(c2ccccc2)c2cc(-c3ccc(C#N)n3C)ccc21
InChIKey: WTJKKEJFBOOIPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor assessed as progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.51, ALogP 4.85, HBA 4, HBD 0, PSA 58.26, QED 0.46
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1
InChIKey: GEWFNPFCLSCLBQ-XCWJXAQQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(Cc1ccc(Cl)cc1)C[C@H]1CCCN1
InChIKey: NVPFDMRQMYYBQN-XCWJXAQQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl
InChIKey: VBUBJABPLJFWFA-OEMAIJDKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.87, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1
InChIKey: ODUXBNOPUCKJQD-OMOCHNIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.87, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccccc1
InChIKey: RRZBMLJADKLFNE-OEMAIJDKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 358.87, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIKey: FEGRQUWSKADGSP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.78, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(F)c(C(F)(F)F)c3)noc12
InChIKey: TVZQTYBHCROIOH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.77, ALogP 5.43, HBA 6, HBD 2, PSA 92.94, QED 0.4
Compound (SMILES): Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIKey: WVYGRJBDUQOBBG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.8, ALogP 5.47, HBA 6, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIKey: UEMPLTVVIZKLPN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.84, ALogP 5.85, HBA 6, HBD 3, PSA 109.15, QED 0.32
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: ZQGUJFGLBWYEBD-YLCJPNJKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.27, ALogP 5.59, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIKey: VWARAUUVKSGERC-YLCJPNJKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 420.82, ALogP 5.96, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(Cl)c(-c5ccccc5)cc4[nH]3)CC2)c2ccccc21
InChIKey: GJAIVYBZNPYODK-PJCCXEONSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPYY5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 428.92, ALogP 6.61, HBA 3, HBD 1, PSA 54.98, QED 0.37