lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: PBHLCYDKXKGQAQ-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 575.74, ALogP 4.22, HBA 9, HBD 2, PSA 118.61, QED 0.34
Compound (SMILES): Oc1ccccc1/C=C/c1ccccc1
InChIKey: AYPZAZPOYROADP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): Oc1cccc(/C=C/c2ccccc2)c1
InChIKey: XBHJTSIYYWRJFQ-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1
InChIKey: FLQOKJWUYDGZIT-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)cc1
InChIKey: XWYXLYCDZKRCAD-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): COc1cc(CCNS(N)(=O)=O)cc(OC)c1OC
InChIKey: XURRVLONLNFQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 290.34, ALogP 0.05, HBA 5, HBD 2, PSA 99.88, QED 0.74
Compound (SMILES): COc1cccc(CCNS(N)(=O)=O)c1OC
InChIKey: IIQNQZNOESPILM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1OC
InChIKey: IJTGKNWTGSAYSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 260.31, ALogP 0.04, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): COc1ccc(CCNS(N)(=O)=O)cc1
InChIKey: QOIDUIPJOJGEDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): COc1ccccc1CCNS(N)(=O)=O
InChIKey: WUOMZEJCDGOXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.29, ALogP 0.03, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCC2
InChIKey: GJQLRIWIWJAJOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.45, ALogP 3.46, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2
InChIKey: SNDFSBWQROTRLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.51, ALogP 4.24, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChIKey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 3.17, HBA 9, HBD 1, PSA 118.67, QED 0.49
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC(C)C)c1=O)CCCCCC2
InChIKey: UACCBPYRSMYMSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.46, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2
InChIKey: IVUOVVRJRKZZQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.53, ALogP 4.37, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC(C)(C)c3ccccc3)c1=O)CCCCCC2
InChIKey: XKQLZFUAJDEKLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCCCn1c2c(cc(C(=O)NCCc3ccccc3)c1=O)CCCCCC2
InChIKey: FAQHPPMVEUVAKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.53, ALogP 4.28, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: SGXKUDSIRVCXTR-IZAXUBKRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: VPRGZBLRSGAWRB-BGYRXZFFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.57, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C1CCCCC1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBVAETNABFDYAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 326.48, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(c1ccccc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: IBPZYWOEGMAJNC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CC[C@H]3CCCc4cccc2c43)CC1
InChIKey: SZKWDIATUVLAAW-PHSANKKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.54, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: UDIDJCCXFVDPEB-YQQQUEKLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 354.54, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: YLJQVYWTNUVLEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.51, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC1C(=O)N(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: AFKOBULTASCVMS-PMSBKCLSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 368.57, ALogP 5.21, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCC1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: KGUVKPUXAPIJSW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: BEWDVGPOPIFWLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa opioid receptor transfected in CHO cells
Measurement: Ki = 70.04 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.54, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1CCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: UWHCRJORVQCFBL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor transfected in CHO cells
Measurement: Ki = 46.97 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.51, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: OOLFHBYKMZMHBX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.54, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZXXWQHJJTYRVST-JURIQKAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 833, ALogP 1.58, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIKey: OOOQPXIKDXSCRA-BVWCKYCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ONBTXPSIQFFZPI-FBYZWIEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1102.35
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: HKYFTGIURHUTRW-LGXZQHJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1231.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: BDZOQFBBMRXVPH-PRJVLWKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1417.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)O
InChIKey: PLUMIBDAPFTPHI-DDDCEGLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1725.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XTEZWFLMGFMXTK-QBJQTMLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1975.43
Compound (SMILES): N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
InChIKey: NKALKXMQBFLGQI-CMPLNLGQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 376.75, ALogP 3.29, HBA 4, HBD 2, PSA 94.88, QED 0.86
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
InChIKey: IAFNAEGXTKTGHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.2, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIKey: LPXDHIRCWKEQDI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 549.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)c(C)c(=O)oc3c2)CC1
InChIKey: ZFQNMWDSOWCBRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2Cl)CC1
InChIKey: GDJLOVJLXXMXQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.97, ALogP 4.74, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C)CC1
InChIKey: WAOPEABKCJQXOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 843.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.55, ALogP 4.4, HBA 6, HBD 0, PSA 55.15, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QBXXUIOGPPBTJN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor (unknown origin) expressed in CHOK1 cells coexpressing Galpha15 assessed as inhibition of agonist-induced response incubated for 60 mins in incubator followed by 15 mins at room temperature by FLIPR assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: QNUVGIFFQGUVAD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc12
InChIKey: FYUOXXGVZBYRIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.96, ALogP 6.07, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12
InChIKey: GGSRAEIJVWEHDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 459.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.54, ALogP 5.73, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(C)c2oc1=O
InChIKey: SORWMUISOITOCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 478.56, ALogP 6.04, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: NHVPTHMDFCUGJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 631.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.57, ALogP 6.92, HBA 6, HBD 0, PSA 68.71, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(=O)oc3cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)ccc23)c1
InChIKey: NSSKEUGUCIYDNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 786.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.61, ALogP 6.79, HBA 7, HBD 0, PSA 77.94, QED 0.15
Compound (SMILES): O=c1cc(-c2cccs2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: IKMSNBKYOWTWIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2348.8 nM (pChEMBL 5.630000114440918)
Descriptors: MW 518.61, ALogP 6.84, HBA 7, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: BIMOEXMWKRFASR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 116.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.48, ALogP 5.03, HBA 6, HBD 0, PSA 68.71, QED 0.31
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ULSQITNJPZBJIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 464.54, ALogP 5.81, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: YIIXRNABTOPDGG-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.49, ALogP 5.2, HBA 6, HBD 0, PSA 68.71, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: LAFPJOIXDXNYEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.48, ALogP 4, HBA 7, HBD 1, PSA 88.94, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: NGQMIUZGTLTNIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 987.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.55, ALogP 5.36, HBA 7, HBD 1, PSA 88.94, QED 0.29
Compound (SMILES): O=C1CC(c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2O1
InChIKey: AKQZHGSOGBAINA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 515.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 514.6, ALogP 6.45, HBA 6, HBD 0, PSA 64.8, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2)CC1
InChIKey: ZGRZSPGWXYXGQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 4.8, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): CCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: BBJKRLWPMXNPAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1928.6 nM (pChEMBL 5.710000038146973)
Descriptors: MW 464.54, ALogP 5.67, HBA 6, HBD 0, PSA 68.71, QED 0.25
Compound (SMILES): CCCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: GIDGVDNPMPUBGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 478.56, ALogP 6.06, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): CC(C)c1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: JVPQOCXXFJGONB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2350.3 nM (pChEMBL 5.630000114440918)
Descriptors: MW 478.56, ALogP 6.24, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1cc(C2CC2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: QBWHDSKMMPTKKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: FNGTXUBPHNJKKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2817.2 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.49, ALogP 3.48, HBA 6, HBD 0, PSA 58.81, QED 0.45
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: DCQJTNUDIGPAPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.48, ALogP 5.11, HBA 6, HBD 0, PSA 68.71, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)oc3c2)CC1
InChIKey: JKWRGSOYBLOWMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 568.7 nM (pChEMBL 6.25)
Descriptors: MW 408.5, ALogP 3.78, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc12
InChIKey: ZJINFGDUUYACDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 182.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 437.51, ALogP 4.99, HBA 5, HBD 0, PSA 59.75, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: DUJFXRUXRHGTCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1589.6 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.59, ALogP 3.58, HBA 6, HBD 0, PSA 80.06, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: LGHHLNJMNKPPHU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1
InChIKey: WTEPEXIENVWZHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 156.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: RAGAEQXVBSYFOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 412.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.53, ALogP 4.09, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc12
InChIKey: XKGACDJLBWPXAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 142.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.5, ALogP 5.1, HBA 5, HBD 0, PSA 45.92, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1C
InChIKey: QADCPIIWBPTZDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1385.4 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.55, ALogP 4.7, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: BOWAAPNUZKDCFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1868.7 nM (pChEMBL 5.730000019073486)
Descriptors: MW 461.39, ALogP 5.39, HBA 5, HBD 0, PSA 45.92, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc12
InChIKey: VNVPVBRRPQUQFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 176.3 nM (pChEMBL 6.75)
Descriptors: MW 449.58, ALogP 4.69, HBA 7, HBD 0, PSA 58.81, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: NAIAJYNMEREGMG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 450.51, ALogP 5.42, HBA 6, HBD 0, PSA 68.71, QED 0.28
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5o4)CC3)ccc12
InChIKey: FWMDWROJPNMDBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 5.28, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc12
InChIKey: ZEYNKOPSYUKEHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 241.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.59, ALogP 5.75, HBA 6, HBD 0, PSA 55.57, QED 0.27
Compound (SMILES): O=c1cc(CO)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: HGCMNWUMHOEWBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.51, ALogP 4.6, HBA 7, HBD 1, PSA 88.94, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(CO)cc(=O)oc3c2)CC1
InChIKey: XNXXRSKVPRVXAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 3.28, HBA 7, HBD 1, PSA 75.38, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: GKSPYGYNVWVOQQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.58, ALogP 6.78, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1
InChIKey: BLZQQQSUIRKTBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 5.45, HBA 6, HBD 0, PSA 55.15, QED 0.23
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
InChIKey: BHSNCEPHUDDNNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 3012.4 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.48, ALogP 6.13, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): Cc1c(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)cc1Cl
InChIKey: MHCPZQVCEMWMCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned human histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.38, ALogP 6.2, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F
InChIKey: YOHPTBKDVIHOCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned human histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.45, ALogP 4.86, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1
InChIKey: HSQYVRJHKHVEKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from cloned human histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 415.6, ALogP 5.25, HBA 4, HBD 2, PSA 45.76, QED 0.49
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: GURFDWVYTCEBLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by FLIPR assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 433.38, ALogP 5.7, HBA 3, HBD 2, PSA 47.61, QED 0.65
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: TXYHNJMNQMYNTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.41, ALogP 6.01, HBA 3, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)NO
InChIKey: DCORLUUYPCXZBD-QQXOQPBASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1305.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QOAOLJDIUMCTMF-FTNIFCOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1206.93
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: INQWRMKPKQZIOZ-HOZBKMJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1231.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: NJBAWVLSMORLFD-NEWXAXLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1466.67
Compound (SMILES): NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UBIDQBXUAQEXHG-QXDQPINWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1315
Compound (SMILES): NC(=O)[C@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXWUDPZQSYWZFQ-HDUUNEDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1059.28
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NFNVHOJPCBLNLM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 467.57, ALogP 4.02, HBA 4, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): O=C(NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIKey: HPHFJEIBAYXGJV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 455.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl
InChIKey: NBIFFUUTIJLCTP-LJSWWFPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WRWJIXPKEOGFRL-SVWSIEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 875.08, ALogP 2.61, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QABZKUPOTSMQRW-CSYVQODNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 903.14, ALogP 3.39, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MAQUSQDHEVVQSF-QVXITYKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 915.15, ALogP 3.48, HBA 9, HBD 6, PSA 206.51, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: FSWZYRBMNOBTEJ-HIUUOTSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 889.11, ALogP 3, HBA 9, HBD 7, PSA 215.3, QED 0.06
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: RFSXTWRAEJMNPX-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62633
Assay: Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.62, ALogP 3.67, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CYDNTKYPQAZFFS-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 524.71, ALogP 3.48, HBA 7, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CZGVOBIGEBDYTP-VSGBNLITSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 546.69, ALogP 3.91, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1
InChIKey: DCQBHFJFGDDQBX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.53, ALogP 2.51, HBA 9, HBD 2, PSA 123.75, QED 0.57
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3(F)CCNCC3)nc12
InChIKey: PRDCOFAMJJLIRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 408.44, ALogP 2.36, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CCNCC3)nc12
InChIKey: SBDJADVTLNKDBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.37, ALogP 2.29, HBA 6, HBD 3, PSA 91.55, QED 0.67