lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)c1nc(-c2ccccn2)nc(O)c1O
InChIKey: GHGUXTXCARENBN-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 233.18, ALogP 0.65, HBA 6, HBD 3, PSA 116.43, QED 0.7
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55-R158M mutant RNA polymerase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): COc1nc(-c2cccs2)nc(C(=O)O)c1O
InChIKey: WUZMLYLMMBDHSZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.25, ALogP 1.62, HBA 6, HBD 2, PSA 92.54, QED 0.86
Compound (SMILES): N#Cc1cccc(C(=O)NCCCOc2cccc3ccc(NCc4ccc(-c5cccc(Cl)c5)o4)nc23)c1
InChIKey: ZIBVEEKTPIMGAC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.02, ALogP 6.83, HBA 6, HBD 2, PSA 100.18, QED 0.19
Compound (SMILES): CC(C)Cc1ccc(N2CCC(Oc3cccc4ccc(NCC5CC5)nc34)C2)cc1
InChIKey: QWVRCFBWSKTFJF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 5.91, HBA 4, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(N2CCC(Oc3cccc4ccc(NCc5ccc(-c6cccc(C(F)(F)F)c6)o5)nc34)C2)cc1
InChIKey: UMGRNJVTKMXTOS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 585.67, ALogP 8.98, HBA 5, HBD 1, PSA 50.53, QED 0.19
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccc2F)nc2nc(-c3ccco3)nn12
InChIKey: JMJYTTRYAMKCNV-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.44, ALogP 2.58, HBA 9, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2C(=O)CCC2(C)C)cc1
InChIKey: QHWZPSYBBMHEDU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.5, ALogP 6.69, HBA 5, HBD 1, PSA 78.68, QED 0.33
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: DKCOTCJUXKLWCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.47, ALogP 1.9, HBA 10, HBD 1, PSA 104.85, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CMKZLXVPTDYVOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.47, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2ccccc2c1
InChIKey: MDGSJXNNVZDXCV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 5.41, HBA 4, HBD 2, PSA 82.53, QED 0.45
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(Cl)cc1
InChIKey: FSHOAPBVJOOOBU-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.93, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)OCc1ccccc1
InChIKey: BSDWJJVYGHMAIN-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition concentration required against triglyceride transfer of human Microsomal triglyceride transfer protein
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 616.57, ALogP 6.34, HBA 6, HBD 2, PSA 102.96, QED 0.2
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4nccs4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: LGRCNNMPZYSUPO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.69, ALogP 3.7, HBA 9, HBD 1, PSA 79.21, QED 0.29
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4csc(C)n4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: KOYCHYABQCWZAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 555.77, ALogP 4.27, HBA 9, HBD 1, PSA 79.21, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4csc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: ASOIAJVDWJWXOF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 685.84, ALogP 6.64, HBA 9, HBD 1, PSA 79.21, QED 0.09
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: GZOKZUCSSHDAKL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)cn4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: CQWINCPKIGLAQW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4ccc5c(c4)OCO5)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: KQGFBLYLLXKIPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 586.7, ALogP 3.37, HBA 10, HBD 1, PSA 120.6, QED 0.13
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4ccc(C(F)(F)F)nc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: LITPNQNRXSIYEU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 611.67, ALogP 4.06, HBA 9, HBD 1, PSA 115.03, QED 0.12
Compound (SMILES): C[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: KPWHSOUKRWDBAT-ICSRJNTNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1K9
Assay: Inhibitory concentration against rat TACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\Cc4cc(C)on4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: SQQXZLDWWFORTO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 547.66, ALogP 2.94, HBA 10, HBD 1, PSA 128.17, QED 0.14
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCN(CC)CC
InChIKey: YHJKXFOFXSGYAS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 490.6, ALogP 5.59, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)Nc3ccc4c(c3)OCO4)c2n1
InChIKey: ZRMAXFSHDLUCCI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.4, ALogP 3.14, HBA 6, HBD 3, PSA 107.73, QED 0.57
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)Nc3cccc(Cl)c3)c2n1
InChIKey: OYPLJTKBROYZGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.84, ALogP 4.06, HBA 4, HBD 3, PSA 89.27, QED 0.57
Compound (SMILES): CC(CNC1CC1)Oc1cccc2ccc(N)nc12
InChIKey: VAZITGFPGUGHPY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 257.34, ALogP 2.34, HBA 4, HBD 2, PSA 60.17, QED 0.86
Compound (SMILES): CC(CNC1CCCC1)Oc1cccc2ccc(N)nc12
InChIKey: MVFVEPNDSHUEAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 285.39, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.89
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): CN(C)c1ccc2cccc(OC3CCN(c4ccc5c(c4)OCO5)C3)c2n1
InChIKey: HXNOTTLXXWTHSE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.69, HBA 6, HBD 0, PSA 47.06, QED 0.69
Compound (SMILES): CNc1ccc2cccc(OC3CCN(c4ccc5c(c4)OCCO5)C3)c2n1
InChIKey: ZVNSEHVHWTXQCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 377.44, ALogP 3.71, HBA 6, HBD 1, PSA 55.85, QED 0.75
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)o4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: OAPAVRKVRIDCGV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.72, ALogP 4.4, HBA 8, HBD 1, PSA 79.46, QED 0.19
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5ccncc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: AKXNJHZVODKEML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 597.79, ALogP 5.17, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): CCCNc1ccc2cccc(OCCCNC(=O)c3cccc(Cl)c3)c2n1
InChIKey: UNNHOBSTABRNKJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.91, ALogP 4.91, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: JLYOJYCKWIZTAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.47, ALogP 4.89, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: VGXOASSIHCKKGD-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccncc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: QLHXHYVKFSCNHC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 521.69, ALogP 4.03, HBA 8, HBD 1, PSA 79.21, QED 0.21
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: INSHWQJRTYJGTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): CN(CCN1CCN(c2ccccc2)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: HNJBWYWHELQXHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.49, ALogP 1.62, HBA 10, HBD 1, PSA 104.85, QED 0.5
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\c4ccncc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: XUEVKBGKZCRBJW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 529.65, ALogP 3.17, HBA 9, HBD 1, PSA 115.03, QED 0.15
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\c4ccc(-c5ccccn5)cc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: MUWYDJMHRSQTKQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 605.75, ALogP 4.84, HBA 9, HBD 1, PSA 115.03, QED 0.09
Compound (SMILES): COc1cc2c(N3CCN(/C(=N\c4ccc(C(C)(C)C)cc4)NC#N)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: RXMVFVWZKJFTAU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 584.77, ALogP 5.07, HBA 8, HBD 1, PSA 102.14, QED 0.13
Compound (SMILES): Nc1nc(NCCN2CCN(c3c(F)cc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: RXALMGKAHHEOOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.45, ALogP 2.62, HBA 9, HBD 2, PSA 100.75, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: LTDTVIVWGGLMSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.47, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CC(CNCC1CC1)Oc1cccc2ccc(N)nc12
InChIKey: JTXVIXJQQCNCCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.36, ALogP 2.58, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1cccc(-c2ccccc2)c1
InChIKey: NIPRNSKRPAQDSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.47, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): C=C[C@@H]1OC(c2ccc([N+](=O)[O-])cc2)=N[C@H]1CO
InChIKey: HGHDQFUGOIJFTI-QWRGUYRKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1.29, HBA 5, HBD 1, PSA 84.96, QED 0.49
Compound (SMILES): CC(CNCC1CCCC1)Oc1cccc2ccc(N)nc12
InChIKey: QBBCEVTXTFXSQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.42, ALogP 3.36, HBA 4, HBD 2, PSA 60.17, QED 0.86
Compound (SMILES): N#Cc1cccc(C(=O)NCCCOc2cccc3ccc(NCc4ccc(-c5ccc(Cl)cc5)o4)nc23)c1
InChIKey: OMAIJQDFGBYSFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.02, ALogP 6.83, HBA 6, HBD 2, PSA 100.18, QED 0.19
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCN(C)C2=O)cc1
InChIKey: MKQURHOQZHPDCJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.46, ALogP 5.66, HBA 5, HBD 1, PSA 81.92, QED 0.39
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIKey: HSIPEEIFZHZSBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: KBGBVBBZGMDNAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.45, ALogP 4.84, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)c2cccc(NC3=CCC(O)CN3)c2)CC1)c1cnc2ccccc2c1
InChIKey: KLOOZQSECCCWDS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 543.62, ALogP 3.03, HBA 7, HBD 5, PSA 143.89, QED 0.29
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccncc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: AZWMTFYZTWXQRL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 535.72, ALogP 3.9, HBA 8, HBD 1, PSA 79.21, QED 0.19
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccco4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: QDNGKAIMLVVUPN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.64, ALogP 3.31, HBA 8, HBD 1, PSA 79.46, QED 0.29
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: MTAIUFVQPDGDHY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 597.79, ALogP 5.17, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(-c5cccnc5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: UCNSWYNASPIUFL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 597.79, ALogP 5.17, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccsc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: XYJRXGZCCYTGOF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.71, ALogP 4.3, HBA 8, HBD 1, PSA 66.32, QED 0.29
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: LFRLPQNSZFWXSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.46, ALogP 2.48, HBA 9, HBD 2, PSA 100.75, QED 0.47
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)c1
InChIKey: FVIZXTHHNZRGNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.48, ALogP 3.94, HBA 3, HBD 2, PSA 58.36, QED 0.67
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: NGRDEBKWNZBWPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.71, ALogP 3.21, HBA 9, HBD 1, PSA 92.1, QED 0.26
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZSITWYGPKGRMKP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.54, ALogP 5.03, HBA 6, HBD 1, PSA 86.66, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCN(C)C
InChIKey: JWPBTOBINHJMIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.51, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: OCLQJIUKSIDWNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.45, ALogP 4.42, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CN2CCCC2=O)cc1
InChIKey: WGQZKUDRCNZJPO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 501.41, ALogP 5.87, HBA 5, HBD 1, PSA 78.68, QED 0.42
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: QVSRFJMJPVOZSA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 4362 nM (pChEMBL 5.360000133514404)
Descriptors: MW 493.6, ALogP 4.38, HBA 6, HBD 2, PSA 100.99, QED 0.53
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCOCC1
InChIKey: KCKIWWYHRZPHRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.59, ALogP 4.58, HBA 6, HBD 3, PSA 101.16, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-CLYCCHKQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): COC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: QAIMSDCSXBBWEK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 252.25, ALogP 1.4, HBA 7, HBD 2, PSA 92.54, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1
InChIKey: FSXIPPGSTKLDSC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 446.38, ALogP 6.87, HBA 4, HBD 1, PSA 58.37, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccccc2OC)cc1
InChIKey: RBBWIQSVRIEEHC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 538.48, ALogP 7.54, HBA 5, HBD 1, PSA 67.6, QED 0.23
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)C(C)=O)c1
InChIKey: JRJRLAHKHIKIEQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 5.29, HBA 6, HBD 0, PSA 94.94, QED 0.32
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1
InChIKey: HSMQBZPQSRBQMS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha IIb beta-3 (N=1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.52, ALogP 3.21, HBA 6, HBD 2, PSA 100.99, QED 0.7
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NIBQFPHLKYOWJP-AZUAARDMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIKey: PFAGPIFFRLDBRN-PWJXVEHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 378.44, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1cccc(O)c1
InChIKey: WPGYOKXMAPXGPW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C
InChIKey: RTCLEASSPZLXDN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.54, ALogP 4.3, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: LWTKYSUTMDBJSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: LOJYBMUXZXMFRE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN(C)C(C)=O)cc1
InChIKey: NKVCCDDWTPMTEH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.43, ALogP 5.77, HBA 5, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-IDERCBEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: LEMXNVRNBKBRBC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.38, ALogP 6.7, HBA 4, HBD 1, PSA 58.37, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YXDOSSZMBSTXNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.45, ALogP 4.3, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=CCC(O)CN3)c2)CC1)c1ccc2c(c1)OCO2
InChIKey: RRYMQSFBOJUJEI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.61, ALogP 3.91, HBA 7, HBD 4, PSA 120.36, QED 0.39
Compound (SMILES): COc1ccc(/C=C/CSSC/C=C/c2ccc(OC)cc2)cc1
InChIKey: XHVWIZVRLDELBK-GGWOSOGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 358.53, ALogP 5.81, HBA 4, HBD 0, PSA 18.46, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2cccc3c2OCO3)cc1
InChIKey: IFCBTAYPSFBVIF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 552.46, ALogP 7.26, HBA 6, HBD 1, PSA 76.83, QED 0.24
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: YKDPBQLUFJZRDN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 15719 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.58, ALogP 2.67, HBA 7, HBD 3, PSA 130.09, QED 0.5
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: DGTSSSGHGKXRIS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.57, ALogP 5.37, HBA 6, HBD 0, PSA 77.87, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUJXPVZUWBELDZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 5.07, HBA 6, HBD 0, PSA 83.86, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCCO)cc1
InChIKey: OVMIYQOFRFRTAP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.38, ALogP 5.67, HBA 5, HBD 2, PSA 78.6, QED 0.43
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)Cc1ccccc1
InChIKey: SRRJVOMFCQWCTJ-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.51, ALogP 5.36, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
InChIKey: YHVDQBFBKGXKDA-SHTZXODSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.37, ALogP 5.34, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: UTZKZXUOMXIIQE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: HYJLIXWTCISMIN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 432.35, ALogP 6.31, HBA 4, HBD 1, PSA 58.37, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)cc1
InChIKey: OVSHPDSYEPXRBJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 552.46, ALogP 7.26, HBA 6, HBD 1, PSA 76.83, QED 0.24
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC
InChIKey: CYQHDGVGYUKXFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.48, ALogP 4.31, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2
InChIKey: SNBAIHVFRNLVLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 10882 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.57, ALogP 4.28, HBA 6, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIKey: BMKLSRFMQGRZMC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.63, ALogP 4.7, HBA 7, HBD 0, PSA 112.01, QED 0.3
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): Cc1ccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: LFTDMBYAYYEBDL-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: IZGYVBOGCUZDNQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 461.56, ALogP 4.81, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: MNDYYSFCBPGDHG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.48, ALogP 4.43, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIKey: VJUPKXCPCRCWRV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyltransferase (GGT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 3.98, HBA 7, HBD 1, PSA 99.43, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZGBJQRVUJIKBSE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.49, ALogP 4.44, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(=O)c(C#N)cn(-c3cccc(Cl)c3)c2c1
InChIKey: MXGFTUCSUMGSGO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyltransferase (GGT)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.37, ALogP 5.19, HBA 6, HBD 1, PSA 83.84, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34