lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCO1)C(c1ccc(Cl)cc1)C2
InChIKey: LQKYSBVJZORRFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 334.85, ALogP 3.07, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CNC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: AGRUAOWCMFFFHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 2424 nM (pChEMBL 5.619999885559082)
Descriptors: MW 302.37, ALogP 1.44, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccco3)cc21
InChIKey: UGGFLMWYLHAWIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 2.95, HBA 4, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc4ccccc4c3)cc21
InChIKey: XPRGNEBEKZELTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 4.51, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc4ccccc34)cc21
InChIKey: SEZLRTFBPWITRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 4.51, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: MGBUATLXUGLLFO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.4, ALogP 2.47, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C1c2ccccc2-c2nnc(/C=C/c3ccccc3)cc21
InChIKey: RLPGTPIQWSHMHZ-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 3.86, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): c1ccc2c(c1)N=C(N1CCN(CC3CCCO3)CC1)c1ccccc1S2
InChIKey: BWMIMNUXQCHAAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.53, ALogP 4.03, HBA 5, HBD 0, PSA 28.07, QED 0.79
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCCCC1)C(c1ccc(Cl)cc1)C2
InChIKey: MEFDIGWKZIICLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 346.9, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)s1
InChIKey: WJAUITICRDNWEX-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.56, ALogP 4.05, HBA 9, HBD 1, PSA 144.85, QED 0.26
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2[N+](=O)[O-])s1
InChIKey: XGQCXTKAWJQIAH-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 3.228 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.56, ALogP 4.05, HBA 9, HBD 1, PSA 144.85, QED 0.26
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc(Br)cc2)s1
InChIKey: CUDGKYCBKWDODT-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 546.45, ALogP 4.91, HBA 7, HBD 1, PSA 101.71, QED 0.33
Compound (SMILES): CN([C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: KLRZAJNROFRNBT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 623.51, ALogP 4.24, HBA 6, HBD 3, PSA 150.31, QED 0.24
Compound (SMILES): CN([C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: JMRHAIGRROKJRA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.48, ALogP 3.85, HBA 6, HBD 3, PSA 150.31, QED 0.26
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: VPJJESVGYJPWNF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 595.46, ALogP 3.46, HBA 6, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIKey: OLOWJFFCIOPIBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.27, ALogP 5.39, HBA 3, HBD 0, PSA 42.85, QED 0.41
Compound (SMILES): O=C1c2cc(O)ccc2-c2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: HUYIXXMTRXNSBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.28, ALogP 4.08, HBA 4, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(-c3cccc(C(F)(F)F)c3)nnc1-2
InChIKey: YWTWKPBBWASJFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.3, ALogP 4.38, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc(C)c2)s1
InChIKey: UHDCZDBLVWFYMA-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.59, ALogP 4.45, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C)s1
InChIKey: BXQQKGICZWOYKB-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 35.89 nM (pChEMBL 7.449999809265137)
Descriptors: MW 481.59, ALogP 4.45, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIKey: DHRIRNHMKXDGPC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 0, PSA 28.07, QED 0.75
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: OOUGHHLGZCZGEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 390.84, ALogP 4.46, HBA 5, HBD 0, PSA 73.58, QED 0.66
Compound (SMILES): O=C(O)CCC/C=C(/c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LGHLGTHRJNIRCA-ZRJGMHBZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.01, ALogP 4.94, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc(C(F)(F)F)cc2)s1
InChIKey: NQDICTNUCQLRBJ-JVCXMKTPSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 557.19 nM (pChEMBL 6.25)
Descriptors: MW 535.56, ALogP 5.16, HBA 7, HBD 1, PSA 101.71, QED 0.32
Compound (SMILES): COCC(CO)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: LXKHZIVVODUPIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 383.52, ALogP 2.85, HBA 6, HBD 1, PSA 48.3, QED 0.88
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: KWHGMPGPUYLMAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 322.84, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: HVKNYGIHMRFIPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 334.89, ALogP 3.77, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)c(F)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: BZZAGRLRLWESCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.38, ALogP 4.09, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: WOBUKGPQDSRSPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.38, ALogP 4.09, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIKey: ZPYYXJDXENXGSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 3.6, HBA 7, HBD 0, PSA 99.88, QED 0.59
Compound (SMILES): CN([C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PQNWKBRBHJLNTG-VMPREFPWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 673.57, ALogP 5.39, HBA 6, HBD 3, PSA 150.31, QED 0.16
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc(Br)c2)s1
InChIKey: CUVQQYZUXYIAFH-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.45, ALogP 4.91, HBA 7, HBD 1, PSA 101.71, QED 0.33
Compound (SMILES): CCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIKey: KRFOZGPCBWHLFL-SGEDCAFJSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.03, ALogP 5.19, HBA 7, HBD 1, PSA 101.71, QED 0.32
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: OETIMMSWPHDTTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 388.42, ALogP 4.26, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc(OC)cc2)s1
InChIKey: SKPYAFCNTMHTRP-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.58, ALogP 4.15, HBA 8, HBD 1, PSA 110.94, QED 0.36
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C/c1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: UASJKQINROBGIC-DHZHZOJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.49, ALogP 3.95, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): CCC1(CC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: WVOYZEONSBZBRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.74, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): OCCOCCN1CCN(C2=Nc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: QWBMUFMLNOULHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.92, ALogP 2.95, HBA 5, HBD 1, PSA 48.3, QED 0.79
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Br)cc1
InChIKey: MFENLEFQLPLCJU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1cccc(Br)c1
InChIKey: OPZPEBWJFYVOEI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)cccc1Cl
InChIKey: VXPXDUGSIZEARG-CSKARUKUSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.15, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccc(Cl)cc2)N3C)cc1
InChIKey: ZVYVEQWQWNSQIJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(Cl)cc1
InChIKey: CIXKMQYKNWKSNZ-UKTHLTGXSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 255.7, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C1CCCCN1
InChIKey: USVIJHOZHRILPD-FMIVXFBMSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 228.29, ALogP 2.16, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C1c2ccccc2-c2nncc(Cc3ccccc3)c21
InChIKey: UKKCGLHUHYFIKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.31, ALogP 3.28, HBA 3, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1
InChIKey: SWIIRZLODRMSEB-JVCXMKTPSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 535.56, ALogP 5.16, HBA 7, HBD 1, PSA 101.71, QED 0.32
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C(F)(F)F)s1
InChIKey: KEINDQUFWZEEIT-JVCXMKTPSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.56, ALogP 5.16, HBA 7, HBD 1, PSA 101.71, QED 0.32
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: FOVGMYFPEVTZEE-UBQWUPTESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1137.4
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O
InChIKey: BULUSJWIQWAAHW-XWAVLJLDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 1000 nM (pChEMBL 6)
Descriptors: MW 1165.41
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: BTACYYTUKRLXHP-SNQVBUBXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1250.52
Compound (SMILES): O=C(/N=c1\sc(C2CC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1Cl
InChIKey: VRIRGASELIGXLF-SGEDCAFJSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.01, ALogP 5.11, HBA 7, HBD 1, PSA 101.71, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CCN)cn2S(=O)(=O)c1ccccc1
InChIKey: KJOAWSBQNSIGLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.41, ALogP 2.39, HBA 5, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): CN(C)C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CNOYGCOPXSTHED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 306.84, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CONC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: XCODHUHUZYGDMD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 308.81, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)C(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: KCJKRDUKFUVPDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.4, ALogP 1.78, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CON(C)C(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: UMEHQMDLQMRWSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.4, ALogP 1.71, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCC1)C(c1ccc(Cl)cc1)C2
InChIKey: ZSGILJLOEXMIPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 318.85, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): OCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: OFLMIXVKBNAUIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 339.46, ALogP 2.84, HBA 5, HBD 1, PSA 39.07, QED 0.91
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: UYIFEFLIAAUJOU-RHZRYSSHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 619.14, ALogP 6.55, HBA 5, HBD 2, PSA 124.87, QED 0.15
Compound (SMILES): O=C1C2=C(N=NC3C2=CC=C2C=CC=CC23)c2ccccc21
InChIKey: HWFDBSLUSFRCTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 4.04, HBA 3, HBD 0, PSA 41.79, QED 0.71
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: XKOKLLKEPCSCSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 3.56, HBA 4, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: XBJLUPRGUGUHSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.29, ALogP 5.12, HBA 5, HBD 0, PSA 73.58, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIKey: UMWGFETUAAYAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.54, ALogP 2.68, HBA 6, HBD 0, PSA 54.78, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCCCC1)cn2S(=O)(=O)c1ccccc1
InChIKey: QGHQLNRTTLQPIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.53, ALogP 3.92, HBA 5, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): COC(CO)CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: VEFWIPJNZIESHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.52, ALogP 2.85, HBA 6, HBD 1, PSA 48.3, QED 0.88
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc(C)cc2)s1
InChIKey: BPRUCZYVLNBHSJ-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 47.97 nM (pChEMBL 7.320000171661377)
Descriptors: MW 481.59, ALogP 4.45, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NJMORLAFOWWPSA-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.53, ALogP 2.16, HBA 5, HBD 4, PSA 149.87, QED 0.33
Compound (SMILES): COCC(CCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)OC
InChIKey: BJVUMFJTYVBRMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 411.57, ALogP 3.9, HBA 6, HBD 0, PSA 37.3, QED 0.72
Compound (SMILES): CNC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: VVUBAWQWFHXQPO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 292.81, ALogP 2.65, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COCC(CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)OC
InChIKey: LHZUERDCLPXCOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.54, ALogP 3.51, HBA 6, HBD 0, PSA 37.3, QED 0.77
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(C(=O)O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: HYCPIFKKZKYDMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.41, ALogP 3.51, HBA 6, HBD 1, PSA 110.88, QED 0.7
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O
InChIKey: XKBKQHLMZBCJDW-ICWMDURISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1195.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O
InChIKey: NDQSCNCZDQNOEI-QYLKHIMMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1193.46
Compound (SMILES): O=S1(=O)c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21
InChIKey: SQUTWXZEWJNIQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 415.52, ALogP 1.54, HBA 7, HBD 1, PSA 82.44, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
InChIKey: JYUVJMYEGXFLJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.34, ALogP 3.53, HBA 5, HBD 0, PSA 69.15, QED 0.54
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WPYGCZCMGMVGNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 545.05, ALogP 6.11, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): Cc1cc(=O)c(-c2cccc(F)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: RLQBRAOSTVYWMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): Cc1cc(=O)c(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: WJMZUULFKISOCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCCC1)cn2S(=O)(=O)c1ccccc1
InChIKey: KLDDKHIDNOHJGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.5, ALogP 3.53, HBA 5, HBD 0, PSA 51.54, QED 0.65
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: GRCWJEIKTAFNSO-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.56, ALogP 4.05, HBA 9, HBD 1, PSA 144.85, QED 0.26
Compound (SMILES): O=C1c2ccccc2-c2nnc3c(c21)CCc1ccccc1-3
InChIKey: CHTGJTJXFKZQPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.32, ALogP 3.45, HBA 3, HBD 0, PSA 42.85, QED 0.5
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1
InChIKey: KSAGXTGKRZNDFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 401.51, ALogP 3, HBA 6, HBD 1, PSA 48.3, QED 0.78
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(F)c3)cc21
InChIKey: LLIKTCUHMORZPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNC(=O)Cc2ccccc2)cc1)c1cccnc1
InChIKey: KPHKNVUDNXIVFU-KIBLKLHPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.53, ALogP 4.67, HBA 3, HBD 2, PSA 79.29, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1ccc(F)cc1
InChIKey: VVBIXEJMWRHSLL-MDWZMJQESA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.16, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)/C=C2/C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ZMCSHOACCJRLSY-NTEUORMPSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.19, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
InChIKey: KPMDWNXUFXMQPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 4.59, HBA 4, HBD 0, PSA 59.92, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GFIJNRVAKGFPGQ-RCADZFCGSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary Luteinizing Hormone Releasing Hormone (LHRH) receptor binding assay
Measurement: Ki = 0.1862 nM (pChEMBL 9.729999542236328)
Descriptors: MW 1209.42
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1C
InChIKey: HCOAEOICJKIPGI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.26, ALogP 2.87, HBA 3, HBD 3, PSA 77.76, QED 0.68
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: HLVHVEMCPVBESZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.36, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Binding affinity to phosphorylated TTBK1 (unknown origin) by SPR analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2C)N3C)cc1
InChIKey: SUEIJSZDTKIXCI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: GAYXQEZJMDLSKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.29, ALogP 3.23, HBA 4, HBD 0, PSA 66.64, QED 0.54
Compound (SMILES): c1ccc(-c2cc3c(nn2)-c2ccccc2C3)cc1
InChIKey: RQLLESRRTCUQDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 244.3, ALogP 3.71, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: GMFBOPYRPYUAME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 408.83, ALogP 4.6, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)c(Cc3ccccc3)c21
InChIKey: QBGASZYETNGMQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 4.95, HBA 3, HBD 0, PSA 42.85, QED 0.46
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: DUPKOTLWRHAZMR-QUMOEEMLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1194.45
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)c(C)n2S(=O)(=O)c1ccccc1
InChIKey: DNOJEKLHKJAPCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.49, ALogP 3.3, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): Cc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: FGXZPRXFLNGHFB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2cccc(C)c2)N3C)cc1
InChIKey: YWDPQXQHYYMNDR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 349.47, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1nnc2c(c1-c1ccccc1)C(=O)c1ccccc1-2
InChIKey: ZWYFEEDBYWQYKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(CCc3ccccc3)cc21
InChIKey: JLQGVMILXWDONR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.33, ALogP 3.47, HBA 3, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): O=C(c1ccccc1)c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KAJDXVUTEAONQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.29, ALogP 2.92, HBA 4, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(N)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: MQUSSEMZSSGDLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.41, ALogP 3.39, HBA 6, HBD 1, PSA 99.6, QED 0.71
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2Cl)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DPYLMVIJRWFZIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.74, ALogP 5.23, HBA 5, HBD 0, PSA 73.58, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: PVXZQJVSEPFFSX-ASTDGNLGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 383.49, ALogP 3.02, HBA 5, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): OCCOCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: JWFSUEASTFEYFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 427.57, ALogP 2.87, HBA 7, HBD 1, PSA 57.53, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: SGSNUYVZXCAQRH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 351.49, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)[C@@H]2CC(C)C)cc1
InChIKey: IIUDNCXAVOCQBC-NRFANRHFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory concentration against porcine pancreatic elastase (PPE)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 400.54, ALogP 3.44, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): N#Cc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: HTHOEZZQILYTTJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.37, ALogP 2.55, HBA 3, HBD 1, PSA 39.06, QED 0.94
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12
InChIKey: GACDVHSHGYKQKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 353.45, ALogP 2.85, HBA 5, HBD 0, PSA 66.1, QED 0.71
Compound (SMILES): CN(C)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: ONJFFIROJUYRLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.44, ALogP 2.38, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CN(C)CCc1cn(C(=O)OC(C)(C)C)c2ccc(O)cc12
InChIKey: XNGOFLDLWLHOJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 304.39, ALogP 3.23, HBA 5, HBD 1, PSA 54.7, QED 0.95
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: CODRVQGKDHKTDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2nnc(Cc3ccccc3)cc21
InChIKey: RJTWQOKLTDFVPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 3.28, HBA 3, HBD 0, PSA 42.85, QED 0.56