lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1cccs1
InChIKey: NBQBQHZCJHALLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.28, ALogP 4.17, HBA 4, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(NC(=O)c1cc2ccccc2[nH]1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KAFZFGVMCHNQST-ZHZXCYKASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.34, ALogP -1.59, HBA 7, HBD 7, PSA 164.14, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: YHBGYJSCROQXQP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Binding affinity to human liver GPa by NMR binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.37, ALogP 3.71, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2ccccc2Cl)cc1
InChIKey: XOQICXJZZWXQDG-SDNWHVSQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Inverse agonist activity at PPARbeta/delta in mouse C2C12 cells assessed as inhibition of Angptl4 expression after 24 hrs by RT-qPCR analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 282.77, ALogP 4.47, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
InChIKey: ZJMDTBBCNMGFMS-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Inverse agonist activity at PPARbeta/delta in mouse C2C12 cells assessed as inhibition of Angptl4 expression after 24 hrs by RT-qPCR analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 382.31, ALogP 4.27, HBA 3, HBD 0, PSA 30.27, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CCNCC1
InChIKey: BRIJSCVHXQTNKX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.45, ALogP 3.23, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MBHHJCMRPHUOAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: DLMBMHOJKBPKLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CC1CCNCC1
InChIKey: JSONRPFPVGYCOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 359.44, ALogP 2.62, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIKey: XVLBYYUDKFJBBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.79, ALogP 3.79, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C
InChIKey: MQULVMDBNSSIMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 352.44, ALogP 2.39, HBA 7, HBD 2, PSA 90.88, QED 0.75
Compound (SMILES): Nc1ncnc2c1cnn2CC1CCNCC1
InChIKey: WIWYTHZSXOQVGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.29, ALogP 0.41, HBA 6, HBD 2, PSA 81.65, QED 0.78
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: GPMHHSJZGVOEFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.38, HBA 3, HBD 2, PSA 71.77, QED 0.67
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1
InChIKey: CMCWMODUNMLBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.85, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C
InChIKey: PVGJIXCKKYBBMR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.64, ALogP 3.11, HBA 6, HBD 2, PSA 111.34, QED 0.68
Compound (SMILES): CCC1=NC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)N1CC
InChIKey: LJTZXAQDQKSUFJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 510.66, ALogP 3.5, HBA 6, HBD 2, PSA 111.34, QED 0.64
Compound (SMILES): CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C(C)C
InChIKey: HHBWOUJUTZISGG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.69, ALogP 3.75, HBA 6, HBD 2, PSA 111.34, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCNC3=O)C2)CC1
InChIKey: DWNZWIZWHMBJCI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.64, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C)C3=O)C2)CC1
InChIKey: CNSZEFJUFRFELF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.67, ALogP 3.59, HBA 5, HBD 2, PSA 84.99, QED 0.68
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(CC)C3=O)C2)CC1
InChIKey: VMBUAYWUULGJMP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.69, ALogP 3.98, HBA 5, HBD 2, PSA 84.99, QED 0.64
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C(C)C)C3=O)C2)CC1
InChIKey: MTMMBYUKMHJTRK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.69, ALogP 3.98, HBA 5, HBD 2, PSA 84.99, QED 0.65
Compound (SMILES): CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: CEQPJZOXNWNNFM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.66, ALogP 3.85, HBA 7, HBD 2, PSA 103.87, QED 0.6
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: CEZGZNAIXRROPI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.69, ALogP 4.16, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2cccnc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: WKYFWSUNMBAEBC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.66, ALogP 3.85, HBA 7, HBD 2, PSA 103.87, QED 0.6
Compound (SMILES): CCNC(=O)Nc1sc2nccnc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DMAOKINPKSSOBB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.65, ALogP 3.25, HBA 8, HBD 2, PSA 116.76, QED 0.6
Compound (SMILES): CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1
InChIKey: KACGVJVQLHBXRV-SANMLTNESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 513.66, ALogP 3.77, HBA 7, HBD 2, PSA 103.87, QED 0.61
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1
InChIKey: LIZCFBCVBWOYFX-NDEPHWFRSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.73, ALogP 4.07, HBA 6, HBD 2, PSA 97.88, QED 0.6
Compound (SMILES): CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CC(=O)N(C(C)C)C3=O)C2)CC1
InChIKey: ZCXWIKQRJVBEON-MHZLTWQESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 540.69, ALogP 3.21, HBA 7, HBD 2, PSA 114.95, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)OC(=O)N(C(C)C)C3=O)CC1
InChIKey: FUUOXSZQIOKPPS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.69, ALogP 3.57, HBA 8, HBD 2, PSA 124.18, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1
InChIKey: JYAWOELLOJIOGA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.73, ALogP 3.85, HBA 7, HBD 2, PSA 110.24, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(C(C)C)C3=O)CC1
InChIKey: AKUXSTUUYYHYFK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.71, ALogP 3.15, HBA 7, HBD 3, PSA 126.98, QED 0.49
Compound (SMILES): COc1c(Cl)cc(C2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl
InChIKey: XMRQBELUXDSFET-VMPITWQZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.31, ALogP 4.8, HBA 5, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): c1ccc(CN2C3CCC2CC3)cc1
InChIKey: ITUMTGGIBOPIJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.81, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Fc1cccc(CN2C3CCC2CC3)c1
InChIKey: HJOLMLNXMCFYQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.28, ALogP 2.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(CN2C3CCC2CC3)cc1OC
InChIKey: MFKYGKXYJBKSQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): C1CCC(CN2C3CCC2CC3)CC1
InChIKey: JVHYCBRRZUMPEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 muscarinic receptor
Measurement: Ki = 5541 nM (pChEMBL 5.260000228881836)
Descriptors: MW 193.33, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C1CC2CCC1N2CC12C3C4C5C3C1C5C42
InChIKey: TWUZJTIHFYRNSV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of alpha1B adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.32, ALogP 1.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc(CCN2C3CCC2CC3)cc1
InChIKey: JJTSIVODPMDGBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 201.31, ALogP 2.86, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Fc1cccc(CCN2C3CCC2CC3)c1
InChIKey: URNOPSHFIGOPOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.3, ALogP 3, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc(CCN2C3CCC2CC3)nc1
InChIKey: SRRZEMVAQOSBLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 202.3, ALogP 2.25, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Fc1cccc(CCCN2C3CCC2CC3)c1
InChIKey: LCBQDWKMNGEPLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.33, ALogP 3.39, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C1CCC(CN2CCCC2)CC1
InChIKey: ADGIWWYGVBZYMC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha2C adrenergic receptor
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 167.3, ALogP 2.66, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): c1ccc(CCN2CCCC2)cc1
InChIKey: KLUCWWVQVUXBSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.28, ALogP 2.32, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Fc1cccc(CCN2CCCC2)c1
InChIKey: PXBKRGXXBYALIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 193.26, ALogP 2.46, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Fc1cccc(CCCN2CCCC2)c1
InChIKey: VBKWQJLSFFFYLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 3309 nM (pChEMBL 5.480000019073486)
Descriptors: MW 207.29, ALogP 2.85, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1csc(-c2coc3cc(OCC(=O)O)cc(C)c3c2=O)n1
InChIKey: ZEIRIYJTRSQIFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.35, ALogP 3, HBA 6, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): CC(=O)Oc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: OQYYCNKLOBIHII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 315.35, ALogP 3.46, HBA 6, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CVPCODUSMQMWGW-JPBHZNRMSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 3978.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MRAHLSODDWUQHW-VCHJCTKQSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 3822.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HFIFXIGKSQVTPB-BHSNQUQDSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3553.14
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccc(Cl)cc3)c3ccccc3n12
InChIKey: GPIBZONCMPLCMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 372.82, ALogP 4.35, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccc(Cl)cc3)c3ccccc3n12
InChIKey: SAOPWECJKRPNMG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 362.78, ALogP 3.95, HBA 6, HBD 0, PSA 65.33, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIKey: KSXSOEGTPRCMSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.42, ALogP 3.95, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIKey: TYMRXESQMJNRFG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 356.38, ALogP 3.55, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccc(Cl)cc3n12
InChIKey: IKDAEWKBUQVMQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 372.82, ALogP 4.35, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccc(Cl)cc3n12
InChIKey: OEWNQGXQPWIWBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 362.78, ALogP 3.95, HBA 6, HBD 0, PSA 65.33, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HCRHKHNIDPJLBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 5504 nM (pChEMBL 5.260000228881836)
Descriptors: MW 567.9, ALogP 6.47, HBA 4, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): CCNC1(C(N)=O)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: DUWHBNLZCXTBMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 534.88, ALogP 4.88, HBA 5, HBD 2, PSA 93.25, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)OC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IFFMOLDJKZHPFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 640.01, ALogP 8.46, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCC(N)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GGAOQZJBOLXKMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 539.89, ALogP 6.9, HBA 4, HBD 1, PSA 64.15, QED 0.31
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: ORLIODSYOQPPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 581.93, ALogP 7.08, HBA 4, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(NS(C)(=O)=O)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VEYCBGYNIPKZRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 617.99, ALogP 6.49, HBA 5, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JEVGYRWCLSAYBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 639.03, ALogP 8.04, HBA 4, HBD 2, PSA 79.26, QED 0.23
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NCc3ccccc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IIUREMDDZYQCFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 17126 nM (pChEMBL 4.769999980926514)
Descriptors: MW 673.04, ALogP 8.44, HBA 4, HBD 2, PSA 79.26, QED 0.18
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LZCUWHSBVJZZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 677.01, ALogP 8.9, HBA 4, HBD 2, PSA 79.26, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(N(C)C)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZMISFODKGOSBNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 16289 nM (pChEMBL 4.789999961853027)
Descriptors: MW 702.09, ALogP 8.83, HBA 5, HBD 2, PSA 82.5, QED 0.18
Compound (SMILES): CCCCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: CICAAZMGCVKLJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 667.08, ALogP 8.82, HBA 4, HBD 2, PSA 79.26, QED 0.17
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NC(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RAHXGVDTOFMMEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 4914 nM (pChEMBL 5.309999942779541)
Descriptors: MW 625, ALogP 7.65, HBA 4, HBD 2, PSA 79.26, QED 0.23
Compound (SMILES): CCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: UXAPIXAFOMKKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 610.97, ALogP 7.26, HBA 4, HBD 2, PSA 79.26, QED 0.24
Compound (SMILES): CCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: RLHQKQWKXVSGCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 625, ALogP 7.65, HBA 4, HBD 2, PSA 79.26, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NC3CCCCC3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IMJWGDSFRDJYJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 665.06, ALogP 8.57, HBA 4, HBD 2, PSA 79.26, QED 0.22
Compound (SMILES): CCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: JCPZZONKEINJSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 639.03, ALogP 8.04, HBA 4, HBD 2, PSA 79.26, QED 0.19
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BCTWRAPWASCHFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.91, ALogP 6.94, HBA 5, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: GDQHBBSZCMGKIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2236 nM (pChEMBL 5.650000095367432)
Descriptors: MW 505.83, ALogP 5.55, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LWCGZHHGJNYEBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 562.93, ALogP 6.51, HBA 4, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: PKDROOQJJGDUHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 5693 nM (pChEMBL 5.25)
Descriptors: MW 534.88, ALogP 5.73, HBA 4, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC2CCN(C(=O)NC(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DRJXFKKXQMFPPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 9791 nM (pChEMBL 5.010000228881836)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CCCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: XOJTWWNRQDBUJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 8459 nM (pChEMBL 5.070000171661377)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCCCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: MWFFFBODZBCIIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 8721 nM (pChEMBL 5.059999942779541)
Descriptors: MW 562.93, ALogP 6.51, HBA 4, HBD 2, PSA 79.26, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: RNTZWPBPSNRYNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2997 nM (pChEMBL 5.519999980926514)
Descriptors: MW 535.86, ALogP 6.16, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: ZJGAKXDZOHTVIW-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 505.83, ALogP 5.55, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VNILIMBZHPQFHO-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 10893 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.89, ALogP 4.96, HBA 5, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: LBMGZTODNZDURL-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 419.48, ALogP 3.17, HBA 5, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIKey: WYPGVVZBOCXSCK-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.93, ALogP 3.82, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIKey: QJPJMPQXWLLPPI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NNGZKLHXGWZBQW-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIKey: JVAQDGLFINTCRG-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 467.5, ALogP 3.32, HBA 6, HBD 3, PSA 109.78, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIKey: MAQNBVXADCFFPW-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.5, ALogP 3.62, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIKey: FEOYKJVLQOYKSD-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.53, ALogP 3.87, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1
InChIKey: PXLVREINRJDXEF-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.54, ALogP 4.19, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIKey: TWZMXULIICKEJC-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.54, ALogP 3.79, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIKey: CJYMQDSGVRJJGX-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.56, ALogP 4.1, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: BPTWIXQUGNKCHT-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.37, ALogP 4.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIKey: WORXKOOYMZPIGP-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3sccc3Cl)C(=O)O)cc2)n1
InChIKey: DEASIAFXABQVBE-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.95, ALogP 3.89, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIKey: SXOHFYRRZAGKRM-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.48, ALogP 2.78, HBA 7, HBD 3, PSA 126.58, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIKey: CDROWTZQLMBXDQ-IVXJCAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.56, ALogP 3.68, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIKey: XOCIVSKNARLKGI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.56, ALogP 3.83, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: ACAKBZZHDIANCL-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.37, ALogP 4.7, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1O
InChIKey: GVKYSLWFMZCXBQ-SOFGYWHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C)c1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1
InChIKey: SQKBIYZZVFKIBL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 698.8, ALogP 6.49, HBA 8, HBD 1, PSA 127.67, QED 0.18
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccccc1
InChIKey: NWYKBWSETYTYAF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 740.88, ALogP 7.53, HBA 8, HBD 1, PSA 127.67, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)O)nn1-c1ccccc1
InChIKey: VKKZCFYKPPJCNK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 712.83, ALogP 7.05, HBA 7, HBD 2, PSA 138.67, QED 0.16
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccccc1
InChIKey: RLLKIYLOOUKLCV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 698.85, ALogP 6.84, HBA 7, HBD 2, PSA 121.6, QED 0.16
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(OC)cc1
InChIKey: LXEFJXDOHVKZOT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 770.91, ALogP 7.54, HBA 9, HBD 1, PSA 136.9, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1cccc(Oc2ccccc2)c1
InChIKey: HJGNMXGROPZMKN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 832.98, ALogP 9.32, HBA 9, HBD 1, PSA 136.9, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)OCC)nn1-c1ccc(Oc2ccccc2)cc1
InChIKey: JDUHGNNEPMBJAM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 832.98, ALogP 9.32, HBA 9, HBD 1, PSA 136.9, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2ccccc2)cc1
InChIKey: ZMFGHKJAPHRRCA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 790.94, ALogP 8.64, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: VLCLFVRSRJNFQT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 825.39, ALogP 9.29, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: QOUADNPHSDBWJF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 825.39, ALogP 9.29, HBA 8, HBD 2, PSA 130.83, QED 0.13