lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1nc(N)c2nc(NCCCO)n(Cc3ccccc3)c2n1
InChIKey: ANROQDWGQUBQLJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.43, ALogP 1.28, HBA 9, HBD 3, PSA 120.34, QED 0.46
Compound (SMILES): NC(=O)N[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: VGUKDVJSFQFTIS-OKZBNKHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.39, ALogP 5.22, HBA 2, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): CNC(=O)N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: CYTXURWJLFQPDZ-QYZOEREBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.42, ALogP 5.48, HBA 2, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: AHRSKMNTULOVHO-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 528.67, ALogP 5.06, HBA 3, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCCCC3)c3ccccc32)CC1
InChIKey: KLNKJWNIWSXCQK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 452, ALogP 4.73, HBA 5, HBD 1, PSA 51.18, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(I)c3)c3ccccc32)CC1
InChIKey: XJHVQDXRGJFCPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 571.85, ALogP 5.07, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): COc1ccccc1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: JZEJKYZZZLDVRV-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.57, ALogP 5.04, HBA 4, HBD 1, PSA 58.8, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(F)c1
InChIKey: JPGZMPRBPBLABU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.64, ALogP 2, HBA 8, HBD 4, PSA 178.52, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS)c(F)c1
InChIKey: BSTAVPKWEITVDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 278.33, ALogP 0.73, HBA 4, HBD 3, PSA 89.26, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(Br)c1
InChIKey: XMKNTAPBMSBGCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.33, ALogP 4.38, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCN
InChIKey: POTAHHCTXMVWHJ-NRFANRHFSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.6, ALogP 2.22, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCCN
InChIKey: JXSCKVCFYMCUOS-QHCPKHFHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.65, ALogP 3, HBA 5, HBD 5, PSA 116.48, QED 0.21
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: ULFJNPNHAXUVGS-KUPVJLDFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.74, ALogP 6.29, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-QYQVJVQQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CILDPQKNQAUATK-NIWPVQCVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 584.84, ALogP 8.29, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): CN(C)C(=O)N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: NPFFIZUPJRNPPA-AABGKKOBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.45, ALogP 5.83, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CN(C)C(=O)N(C)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: PSFFYUGEAZLKJI-HKBOAZHASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.47, ALogP 6.17, HBA 2, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(Cl)ncnc21
InChIKey: XCICLMSISSFCJO-ZYWWQZICSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 529, ALogP 4.11, HBA 8, HBD 2, PSA 102.52, QED 0.24
Compound (SMILES): CN(Cc1n[nH]c(O)n1)C[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: BZPPUKJKOJHWKN-PIPMEXSNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 528.5, ALogP 5.76, HBA 5, HBD 2, PSA 74.27, QED 0.36
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 403.18, ALogP -2.33, HBA 11, HBD 6, PSA 223.89, QED 0.27
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3)c3ccccc32)CC1
InChIKey: GEKVZVXSBBDWMH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.95, ALogP 4.46, HBA 5, HBD 1, PSA 51.18, QED 0.63
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(Br)cc3)c3ccccc32)CC1
InChIKey: RLTWHAFQDQJWDG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.85, ALogP 5.22, HBA 5, HBD 1, PSA 51.18, QED 0.5
Compound (SMILES): Cc1cccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c1
InChIKey: TXPALBTXULCUGS-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 461.57, ALogP 5.34, HBA 3, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2cccc(C(F)(F)F)c2)CC1
InChIKey: DWGHGPMZSFXSGH-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 515.54, ALogP 6.05, HBA 3, HBD 1, PSA 49.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1
InChIKey: YUBPMDFKKWTYSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 587.55, ALogP 3.03, HBA 8, HBD 4, PSA 178.52, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS)c(Cl)c1
InChIKey: FHYWPFZZUNPUTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 294.79, ALogP 1.25, HBA 4, HBD 3, PSA 89.26, QED 0.73
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: PDEBFUNTIYAZQV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 353.85, ALogP 3.3, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(CCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: PLAGCAJUHTWGBP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.33, ALogP 2.4, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=S(=O)(CCCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: BBZDPTBIIGSNGY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.35, ALogP 2.79, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4cc(F)cc(F)c4)c3)c(O)nc2cc1Cl
InChIKey: ZLVZHJSLIYCHEJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.79, ALogP 5.78, HBA 4, HBD 2, PSA 77.14, QED 0.44
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCCCN
InChIKey: LNPJWMHCWBPOGB-DEOSSOPVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.68, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCCCCN
InChIKey: TVYZNVIXIMXUJQ-VWLOTQADSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 476.71, ALogP 3.79, HBA 5, HBD 5, PSA 116.48, QED 0.17
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: XCTLFKXGBMSLLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain Acetylcholinesterase using acetylthiocholine as substrate in presence of BChE inhibitor ethopropazine by spectrophotometric method
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): CCC[C@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O
InChIKey: HKZLJHKHDPBFSI-AFBRZQFHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.41, ALogP 4.51, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: ATUPAULHDXBCOY-QYZOEREBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 417.39, ALogP 5.78, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): Oc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: WIERMBKITJHTJD-ZYWWQZICSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 545, ALogP 3.81, HBA 9, HBD 3, PSA 122.75, QED 0.26
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(Cl)cc3)c3ccccc32)CC1
InChIKey: HGMMGLOURNIPOW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: JOZIVALEQUQTGU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.98, ALogP 4.77, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2
InChIKey: FOAPLJPPCBMVSP-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.36, ALogP 4.37, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCCC12CCC(=O)C(c3ccco3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: AYXPBYVGQSZELF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.42, ALogP 4.56, HBA 4, HBD 1, PSA 71.78, QED 0.75
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H](NCc2ncc[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JXUBKJLKDMQAKS-XGXIMLBESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 515.47, ALogP 6.77, HBA 3, HBD 2, PSA 49.94, QED 0.34
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
Target: Protein argonaute-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV8
Assay: Binding affinity to human Argonaut protein 2 PAZ domain assessed as dissociation constant by using isothermal titration microcalorimetry
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4ccccc4n3)c3ccccc32)CC1
InChIKey: UHAUBAVEWTXMNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 497, ALogP 5.01, HBA 6, HBD 1, PSA 64.07, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cnc4ccccc4c3)c3ccccc32)CC1
InChIKey: AIHMNABLEMTJJF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497, ALogP 5.01, HBA 6, HBD 1, PSA 64.07, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Oc3ccccc3)c3ccccc32)CC1
InChIKey: IOOYLGJHCPSDIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 538.05, ALogP 6.25, HBA 6, HBD 1, PSA 60.41, QED 0.33
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@@H](O)Cc1ccccc1
InChIKey: LBNIAVAXSURFQL-MHZLTWQESA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to f7a/TF complex
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.54, ALogP 4.77, HBA 4, HBD 4, PSA 98.24, QED 0.28
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FYEXOHKTNZXZQH-KKEISOQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 732.97, ALogP 5.8, HBA 7, HBD 3, PSA 125.2, QED 0.18
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccccc32)CC1
InChIKey: KFJWHJLUTALKOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)CC1
InChIKey: SAOAAHJLTCTWAK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 513.95, ALogP 5.48, HBA 5, HBD 1, PSA 51.18, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: ADLYXAHODXNVQT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at dopamine D4 receptor
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-GXTWGEPZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C(C)(C)c3ccccc3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: YEFGMGCEOZCNNZ-POBAWSAGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 510.72, ALogP 6.23, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): Cc1ccccc1/C=C/CN1C[C@H](C)[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C(C)(C)c3ccccc3)C[C@@H]1C2
InChIKey: KXYZDTGXYVOHGN-YRDFSUTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 522.73, ALogP 6.62, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CCCC[C@@]12CCC(=O)C(c3cccs3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: TZACYAAFEOUQNL-NRFANRHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.49, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccon3)c3ccccc32)CC1
InChIKey: XWSLVHMENQYJFV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.9, ALogP 3.45, HBA 7, HBD 1, PSA 77.21, QED 0.66
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3Cl)c3ccccc32)CC1
InChIKey: CRZNBNPCQMURSC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.39, ALogP 4.51, HBA 6, HBD 1, PSA 64.07, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3NC3CCCCC3)c3ccccc32)CC1
InChIKey: UBVIOCBVSSEHAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.12, ALogP 6.21, HBA 6, HBD 2, PSA 63.21, QED 0.41
Compound (SMILES): Cn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1=O
InChIKey: DIZSYYNTULIODN-CTDWIVFPSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 524.58, ALogP 2.76, HBA 9, HBD 2, PSA 111.63, QED 0.32
Compound (SMILES): Nc1[nH]ccc2nc(-c3cccc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc1-2
InChIKey: QFVPUYVXXVPKOH-SANMLTNESA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to f7a/TF complex
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.55, ALogP 4.36, HBA 5, HBD 5, PSA 124.26, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NCXICMCRAZHQIK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 444.97, ALogP 5.27, HBA 4, HBD 0, PSA 39.15, QED 0.51
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Br)c3ccccc32)CC1
InChIKey: DYZYHGICPUCIEO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.85, ALogP 5.22, HBA 5, HBD 1, PSA 51.18, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: DDNAXKKEJCCHMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at dopamine D4 receptor
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): c1nc([C@@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-UONOGXRCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-WCQYABFASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): c1nc([C@@H]2C[C@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-QWHCGFSZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 233.36, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): CCC(CC)(C(=O)N[C@@H]1C[C@@H]2C[C@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1)c1ccccc1
InChIKey: KKPAJNFGOKLNPE-ONTRIGRTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 538.78, ALogP 7.01, HBA 3, HBD 2, PSA 52.57, QED 0.29
Compound (SMILES): O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WMJSQLHYOQNHIT-ZEQRLZLVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit testis recombinant ACE C domain
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 472.54, ALogP 3.19, HBA 4, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc4ccccc34)c3ccccc32)CC1
InChIKey: VTTMDSGFQMHASZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4ccccc4c3)c3ccccc32)CC1
InChIKey: MZTMADWJIHWTJI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3N3CCCCC3)c3ccccc32)CC1
InChIKey: HQLVUJZOSDAHEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 529.09, ALogP 5.45, HBA 6, HBD 1, PSA 54.42, QED 0.49
Compound (SMILES): COCCOc1nc(N)c2nc(N)n(Cc3ccccc3)c2n1
InChIKey: LCRBMFXDUAURGO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 1.06, HBA 8, HBD 2, PSA 114.1, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 333.39, ALogP 4.18, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: HMARDJDFKPIBGI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.02, ALogP 4.81, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJGQJPYDIXHGGF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 481.02, ALogP 4.81, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1ccccc1CNN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: METGQDKTGGXZGK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462, ALogP 4.83, HBA 6, HBD 1, PSA 43.34, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O
InChIKey: FEJBKZCTAXWTTN-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.52
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(F)c3F)c3ccccc32)CC1
InChIKey: YPMXEBRQAPTSOE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.93, ALogP 4.74, HBA 5, HBD 1, PSA 51.18, QED 0.57
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)c(C)c1
InChIKey: MTIFUIXRGBEXCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.46, ALogP 5.37, HBA 5, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@@H]2C[C@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-ZIAGYGMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Clc1ccc(CNC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-YPMHNXCESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1
InChIKey: PXBCEONXVYMBDR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): COc1cccc(C(=O)NN2c3ccccc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)c1
InChIKey: CHIWZHUPHKIHAQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NPDFULBIQZLKSB-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 676.78, ALogP 4.24, HBA 5, HBD 2, PSA 93.19, QED 0.33
Compound (SMILES): CCN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AOYBULVQHCLRGS-VATRIRCNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 690.81, ALogP 4.63, HBA 5, HBD 2, PSA 93.19, QED 0.3
Compound (SMILES): O=C(NCC1CCN(CC2CC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UUQTXJMGYQWWJC-RQOYOAKWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 716.84, ALogP 5.02, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: LSOINDCCNZYVMS-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant ACE N domain
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 418.49, ALogP 2.55, HBA 5, HBD 2, PSA 113.01, QED 0.67
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccco3)c3ccccc32)CC1
InChIKey: KMKVUNHZQJHDJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.92, ALogP 4.06, HBA 6, HBD 1, PSA 64.32, QED 0.66
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: GBAMNIHBRPISDN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 540.07, ALogP 6.01, HBA 6, HBD 1, PSA 60.41, QED 0.34
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3N3CCN(C)CC3)c3ccccc32)CC1
InChIKey: VHZXTKPBCSXANE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.1, ALogP 4.21, HBA 7, HBD 1, PSA 57.66, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HRMBIDRBEARFLN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZWGYVQRLTOKJCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.43, ALogP 5.28, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CCCc1cc(C(F)(F)F)ncc1OCCCOc1ccc(OCC(=O)O)c(C)c1
InChIKey: RSZUHHKKADQCHI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.42, ALogP 4.67, HBA 5, HBD 1, PSA 77.88, QED 0.53
Compound (SMILES): c1nc([C@H]2C[C@@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-OLZOCXBDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 233.36, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-JSGCOSHPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KBPBESRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CC1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-TWVKTKIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc4c(c3)OCCO4)CC1)c1ccccc1N2
InChIKey: YNYGWSSJOCRJGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.97, ALogP 5.06, HBA 6, HBD 1, PSA 49.33, QED 0.58
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HBRATRYIPHBULI-YAALIPEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.63, ALogP 6.54, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3ccc(F)cc3F)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: FGBFGXKWQQAZRR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 592.48, ALogP 6.96, HBA 5, HBD 1, PSA 51.18, QED 0.28
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3cccc4c3OCO4)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: YVMPAPDNKUMXOU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 600.51, ALogP 6.41, HBA 7, HBD 1, PSA 69.64, QED 0.29
Compound (SMILES): COc1ccc(C2(C(=O)N[C@@H]3C[C@@H]4C[C@](c5cccc(O)c5)(C3)[C@@H](C)CN4CCCc3ccccc3)CCCC2)cc1
InChIKey: YNIWUEGPIJJKBQ-ZTYBNDALSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 566.79, ALogP 6.77, HBA 4, HBD 2, PSA 61.8, QED 0.3
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccc(F)cc4)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: YAOCNPQUAUBKIF-YRBODBNVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 554.75, ALogP 6.9, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4cccc5ccccc45)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: UIEAIJWWPQRFLC-YSKMISTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.82, ALogP 7.92, HBA 3, HBD 2, PSA 52.57, QED 0.22
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccc5ccccc5c4)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: MXVKOHKPFZWYQD-QXQQECFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 586.82, ALogP 7.92, HBA 3, HBD 2, PSA 52.57, QED 0.22
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3cc(F)ccc3C(F)(F)F)c3ccc(Cl)cc32)CC1
InChIKey: KRULJODHDPRKER-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3cc(F)c(F)c(F)c3F)c3ccc(Cl)cc32)CC1
InChIKey: IYDUTHNIPZPIDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 517.91, ALogP 5.02, HBA 5, HBD 1, PSA 51.18, QED 0.29
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccs3)c3ccccc32)CC1
InChIKey: FLKZGKHMMRPRAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.98, ALogP 4.52, HBA 6, HBD 1, PSA 51.18, QED 0.62
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccsc3)c3ccccc32)CC1
InChIKey: GADJREFUWACGBC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.98, ALogP 4.52, HBA 6, HBD 1, PSA 51.18, QED 0.62
Compound (SMILES): CCC(C)[C@H](NCCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: HXYRJQCIJOWCGS-IHZSNKTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 559.5, ALogP 5.93, HBA 4, HBD 2, PSA 61.6, QED 0.38
Compound (SMILES): CCC(C)[C@H](NS(C)(=O)=O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: HFTOQFABIOPWOS-HHPDBAQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 594.53, ALogP 5.93, HBA 4, HBD 1, PSA 69.72, QED 0.39
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: QGFMLINRMXISAI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.45, ALogP 5.13, HBA 7, HBD 1, PSA 69.64, QED 0.5
Compound (SMILES): O=Cc1cc2c3c(c1O)CCCN3CCC2
InChIKey: NRZXBDYODHLZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 217.27, ALogP 1.9, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccccc32)CC1
InChIKey: MIHSUOYBDPMDLX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-AAEUAGOBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87