lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(I)cc21
InChIKey: KZFPTLZBQZDFHT-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.15, ALogP 2.14, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Oc1ccc(C[C@H]2CCCN2CCCCCCN2CCC[C@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-PSWAGMNNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Compound was tested for its binding affinity against Alpha-2 adrenergic receptor
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): COc1ccc2c(ncn2-c2ccccc2)c1OC
InChIKey: JRWVZOGXZFWDAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 3.04, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: COEXRWHXVMMHEF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.4, ALogP 2.09, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OC[C@@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MRMVSXBCKQGIRC-HHWLIEDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.49, ALogP 1.74, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nn2C)CC1
InChIKey: WEGSBUBJYGWBQE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1D adrenergic receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.58, ALogP 3.04, HBA 6, HBD 0, PSA 53.84, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GGGHOARHZNQZFF-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 372.55, ALogP 3.82, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C=CCOc1ccc2c(ncn2-c2ccccc2)c1Br
InChIKey: HVIXRKTVUXNDKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.2, ALogP 4.35, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Oc1ccc2c(ncn2-c2ccccc2)c1Br
InChIKey: GYFBHWXMWWQUOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.13, ALogP 3.49, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: FRCJKSNXURVRRW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCNc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: SIQAHEVWLUDACF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)n(C)n2)CC1
InChIKey: OALIYDQKZULGGT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1D adrenergic receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.58, ALogP 3.04, HBA 6, HBD 0, PSA 53.84, QED 0.68
Compound (SMILES): CN(C)C(=S)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: VQEHSXWQZHZMJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.38, ALogP 3.25, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: ZAFMFDKGUGVXFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.33, ALogP 3.75, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: TVCMMAFYYAKVLR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 3.36, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(CC)CC)cc2)C(=O)NO)cc1
InChIKey: JQVXQUOPUHBHAD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.61, ALogP 3.09, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: JGDVFBCMNUSQQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.5, ALogP 2.79, HBA 6, HBD 2, PSA 105.59, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC)cccc2C(=O)NO)cc1
InChIKey: NRADMZCIASMSFG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 442.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: BMNCXCJXZKZJII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1
InChIKey: GELALLNTKKLQLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 261.76, ALogP 3.2, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O
InChIKey: OYIYBLOVOOUFIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human Peroxisome proliferator activated receptor delta in CV-1 cell was determined
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.44, ALogP 4.8, HBA 6, HBD 1, PSA 94.68, QED 0.46
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human Peroxisome proliferator activated receptor delta in CV-1 cell was determined
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): C=C1C[C@@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: YGMJUEYNRVHCAT-OOXKPLBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.57, ALogP 2.78, HBA 8, HBD 1, PSA 94.53, QED 0.48
Compound (SMILES): C=C1C[C@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: YGMJUEYNRVHCAT-WZWNCYKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 495.57, ALogP 2.78, HBA 8, HBD 1, PSA 94.53, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: OQAPWZCMAFFBBL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): c1ccc(-n2cnc3cc(OCCN4CCOCC4)ccc32)cc1
InChIKey: MGIAPSWVYILGFG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.4, ALogP 2.74, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): C=CCC(CC=C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: COMDPQPBGQXLMK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 325.39, ALogP 1.87, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CCN(CC)COc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: NPMTYGOUEKCULB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.43, ALogP 3.41, HBA 6, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccccc2)C(=O)NO)cc1
InChIKey: XBLZKAPRZBJHCZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: ZBIYSEFCPUXCRC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.47, ALogP 3.13, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): NCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: FRNOZBQRWVZMPL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.3, ALogP 2.36, HBA 4, HBD 1, PSA 53.07, QED 0.78
Compound (SMILES): OCC(O)COc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HUQIRIXVWILFRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 1.76, HBA 5, HBD 2, PSA 67.51, QED 0.75
Compound (SMILES): c1ccc(-n2cnc3cc(SCCCN4CCOCC4)ccc32)cc1
InChIKey: HCFYTLOODORVLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.49, ALogP 3.84, HBA 5, HBD 0, PSA 30.29, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccccc2)C(=O)NO)cc1
InChIKey: HBIQJOZNDMPMAG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.38, ALogP 1.59, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): CC(C)=CCC(CC=C(C)C)(C(=O)NO)S(=O)(=O)c1ccc(C)cc1
InChIKey: PPTJZFSGDMWVFF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.5, ALogP 3.73, HBA 4, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): C=C(CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC
InChIKey: ZLKXBHFJETUNMU-WXIYZNRCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.52, ALogP 2.07, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OGWVDDMVJFIRKE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 403.57, ALogP 6.24, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): COC(=O)c1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WUQMFARMJJXJMN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.49, ALogP 2.39, HBA 8, HBD 2, PSA 135.13, QED 0.29
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCCO)nc21
InChIKey: IGKKQXCKNSJVEA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.85, ALogP 3.6, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(C/C=C/c2ccccc2)C(=O)NO)cc1
InChIKey: BKJCTJQMBGJOHN-RMKNXTFCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.45, ALogP 2.84, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: CEYDMEZCBBKZBI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.58, ALogP 2.7, HBA 7, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc2)C(=O)NO)cc1
InChIKey: YZCLZWVHSZUTMP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.15, ALogP 4.22, HBA 8, HBD 2, PSA 108.41, QED 0.18
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)NO
InChIKey: XGFRXSAFARHCLC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.69, ALogP 4.13, HBA 6, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)(Cc1ccccc1)C(=O)NO
InChIKey: UZMHOPNYRMEVNJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.5, ALogP 3.27, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1ncn2-c1ccccc1
InChIKey: HGZZEXIWBHHTFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.26, ALogP 2.74, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): COc1ccc2c(ncn2-c2ccccc2)c1O
InChIKey: BCVANXGROSBZPI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.26, ALogP 2.74, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OCMSZODRCJAGHL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): C=C1C[C@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: AYJLAUNORPKULA-NMPOJTJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.54, ALogP 2.21, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cc(C)ccc2C(=O)NO)cc1
InChIKey: KQTIZOWWQVTBNZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: NZSGHPOSLLMCJS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.49, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): C=C1C[C@@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: AYJLAUNORPKULA-NOJKVUSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.54, ALogP 2.21, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): CC1Cc2c(ccc3c2ncn3-c2ccccc2)O1
InChIKey: BEJLKCJUYSCJOP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C
InChIKey: MOGBTUNESLLDQS-QRWLVFNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.45, ALogP 2.85, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
InChIKey: ZTQQXSLWESVZAR-IGKIAQTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.58, ALogP 4.05, HBA 4, HBD 2, PSA 75.79, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: XGMBTNMILCXDFB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.49, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: RKPWDSLUQARCLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.51, ALogP 3.64, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): C=CCc1c(O)ccc2c1ncn2-c1ccccc1
InChIKey: KOUFYTJGAPCJFT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.46, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): Oc1ccc2c(ncn2-c2ccccc2)c1O
InChIKey: SMKKNSYFQFENDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 226.24, ALogP 2.44, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): c1ccc(-n2cnc3ccccc32)cc1
InChIKey: XNCMQRWVMWLODV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CN(C)CCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: RGNZNEYNFBAXTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.41, ALogP 3.75, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): c1ccc(-n2cnc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: QPLWWFCARNPZGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.42, ALogP 3.13, HBA 5, HBD 0, PSA 39.52, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)NC(C)(C)C
InChIKey: ILZHUXOVLLTBFC-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.67, ALogP 3.51, HBA 4, HBD 4, PSA 90.95, QED 0.31
Compound (SMILES): N=C(NN)NO
InChIKey: MYYGWTHTRXMJJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 90.09, ALogP -1.64, HBA 3, HBD 5, PSA 94.16, QED 0.11
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIKey: VCKOBAOVBZHUOW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 351.88, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: VIAKLERFFQGEMB-MYWADEGNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1012.19
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1
InChIKey: XZDZYGSNLJCRQP-YZNZALTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 998.16, ALogP -3.98, HBA 14, HBD 12, PSA 394.82, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: CYOLRNSRVHAZDY-XYFYQEOVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1054.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)Nc1ccccc1
InChIKey: DDDVGFDKIJEQJS-OZXSUGGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.66, ALogP 4.23, HBA 4, HBD 4, PSA 90.95, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NO)cc1
InChIKey: QRWJUWNAJTZLAE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.47, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: DLFIQQOMKGGVGI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 from [gamma32P]ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)c(C)c1C
InChIKey: XBFJQKIHALLFRT-HHHXNRCGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 652.77, ALogP 3.54, HBA 9, HBD 2, PSA 137.95, QED 0.24
Compound (SMILES): CC1(C)CCNc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: YGNKRZFJEMNOCO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: MHPMVINNZFKVDI-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C)cc2C(=O)NO)cc1
InChIKey: LKRHPZIUVGMVCY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: JRBJMWFZOMECPK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.44, ALogP 2.74, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: ITBZJOLQGJHZTG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): OCCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QLIKXIFXWPYGPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 3.18, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(OCCCCN4CCOCC4)ccc32)cc1
InChIKey: MMCPIFMHHYLZBY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 3.52, HBA 5, HBD 0, PSA 39.52, QED 0.61
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4cccs4)[nH]n3)CC2)cc1
InChIKey: RQRBGNHBNQYSEI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.49, ALogP 4.56, HBA 3, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): c1ccc(CCN2CCC(c3cc(C4CCCCC4)n[nH]3)CC2)cc1
InChIKey: XNFZPEDEZVYDIU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.51, ALogP 4.88, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FYXKKUVBYAGWKK-VIJVRHQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 530.71, ALogP 4.1, HBA 4, HBD 4, PSA 107.69, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)(C)C(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CXRZYJPQMZBWAW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.57, ALogP 2.87, HBA 8, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human dopamine receptor D2 short (high/low affinity is given as 130/50000)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CC(C)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: UGIHFRMZCNGEMK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.32, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): c1ccc(-n2cnc3cc(OCC4CO4)ccc32)cc1
InChIKey: ROUJVMUSWKHDGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP 2.8, HBA 4, HBD 0, PSA 39.58, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1Cc1ccccc1)N1CCCC1
InChIKey: ZJOORZKUCNVYHT-CUUWFGFTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.53, ALogP 3.65, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4cccnc4)[nH]n3)CC2)cc1
InChIKey: XTZZQQZBOKCCIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4ccccn4)[nH]n3)CC2)cc1
InChIKey: RWEPTLSUVVSWHX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Oc1ccc(C[C@@H]2CCCN2CCCCCCN2CCC[C@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-ZEQRLZLVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Compound was tested for its binding affinity against Alpha-2 adrenergic receptor
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: PELTVBAJLHDYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OCC(=O)NO)cccc2C(=O)NO)cc1
InChIKey: CBMKHOZXSARYNG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.52, ALogP 2.09, HBA 8, HBD 4, PSA 154.5, QED 0.24
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human dopamine receptor D2 short (high/low affinity is given as 35/3700)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): CCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HZMHWEPYSPUYHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.32, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Oc1cccc2c1ncn2-c1ccccc1
InChIKey: BUROQXWUPWBHDF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O
InChIKey: ZERSZVIQLKNOSD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 3.74, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
InChIKey: NGCBWFOLJZBGAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.41, ALogP 3.88, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1
InChIKey: LYKNWPZUOIVQJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4Cl)CC3)[nH]n2)cc1
InChIKey: LKPNIBAOVAQLNF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): O=C(O)c1cc2c(cc1O)ncn2-c1ccccc1
InChIKey: FVMWOYILISEIBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 254.25, ALogP 2.43, HBA 4, HBD 2, PSA 75.35, QED 0.74
Compound (SMILES): CCCN(CCCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
InChIKey: NGGFFSQKRFAGBP-XMMPIXPASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Compound was tested for its binding affinity against Alpha-2 adrenergic receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.65, ALogP 5.03, HBA 6, HBD 4, PSA 87.4, QED 0.23
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VGLHTUDDTCWTJC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: KXRXWFZAMRSNDK-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.6, ALogP 2.93, HBA 4, HBD 4, PSA 107.69, QED 0.56
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C(=O)O
InChIKey: KUEFIOPBQNNRCA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.73, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): Cc1cc2c(cc1O)ncn2-c1ccccc1
InChIKey: UIFBZRWGJYZWIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 3.04, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2[N+](=O)[O-])cc1
InChIKey: FDKIFIWQKFBOTH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against Matrix metalloprotease-13
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.46, ALogP 3.12, HBA 7, HBD 2, PSA 139.08, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: HQWSXGRKYMNJKY-OZXSUGGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 472.59, ALogP 3.65, HBA 4, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): c1ccc(CCN2CCC3(CCc4c3n[nH]c4-c3ccccc3)CC2)cc1
InChIKey: VOWFPVSNWUSCMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.5, ALogP 4.6, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIKey: KJJDJFMHYGBDRW-UGKGYDQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.52, ALogP 2.39, HBA 4, HBD 2, PSA 69.8, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=C(N)N
InChIKey: FQWUCVNQAHXSHM-PXNSSMCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.51, ALogP 1.11, HBA 4, HBD 4, PSA 130.96, QED 0.44
Compound (SMILES): CC(=N)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: HPIXXBOXOMPJNI-UGKGYDQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 2.42, HBA 4, HBD 4, PSA 102.44, QED 0.46
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in rat brain homogenate
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)cc(C2CCN(Cc3ccccc3)CC2)n1
InChIKey: UZSMYCXKQUZNLV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.91, ALogP 4.76, HBA 4, HBD 1, PSA 55.04, QED 0.71